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ASINEX-ZINC01380106

 MMsINC code: MMs00252524
Type: Neutral
Formula: C33H31N3O5
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1cc2c3c(n(c2cc1)CC)cccc3)c1cc
2OCOc2cc1
InChI:   InChI=1/C33H31N3O5/c1-2-35-26-11-6-5-10-24(26)25-18-21(13-15-27(25)35)31(32(37)34-22-8-3-4-9-22)36(33(38)29-12-7-17-39-29)23-14-16-28-30(19-23)41-20-40-28/h5-7,10-19,22,31H,2-4,8-9,20H2,1H3,(H,34,37)/t31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.627 g/mol  logS: -8.20974  SlogP: 6.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444692  Sterimol/B1: 2.56239  Sterimol/B2: 4.57068  Sterimol/B3: 8.5486
  Sterimol/B4: 11.3548  Sterimol/L: 16.84 
 
 Surface and Volume Properties
  Accessible surface: 816.922  Positive charged surface: 499.91  Negative charged surface: 308.137  Volume: 517.125
  Hydrophobic surface: 698.834  Hydrophilic surface: 118.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.