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ASINEX-ZINC00921827

 MMsINC code: MMs00221574
Type: Neutral
Formula: C30H34N4O3
SMILES:   O=C(C)c1cc(N(C(C(=O)NC2CCCCC2)c2ccc(cc2)C(C)C)C(=O)c2nccnc2)
ccc1
InChI:   InChI=1/C30H34N4O3/c1-20(2)22-12-14-23(15-13-22)28(29(36)33-25-9-5-4-6-10-25)34(30(37)27-19-31-16-17-32-27)26-11-7-8-24(18-26)21(3)35/h7-8,11-20,25,28H,4-6,9-10H2,1-3H3,(H,33,36)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.627 g/mol  logS: -6.11376  SlogP: 5.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.596369  Sterimol/B1: 2.0212  Sterimol/B2: 3.31705  Sterimol/B3: 11.3743
  Sterimol/B4: 11.3744  Sterimol/L: 15.7107 
 
 Surface and Volume Properties
  Accessible surface: 798.724  Positive charged surface: 566.569  Negative charged surface: 232.155  Volume: 490
  Hydrophobic surface: 651.079  Hydrophilic surface: 147.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.