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ASINEX-ZINC00831413

 MMsINC code: MMs00185467
Type: Neutral
Formula: C33H31N3O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cc(C)c(cc1)C)C(c1ccccc1)c
1ccccc1
InChI:   InChI=1/C33H31N3O2/c1-22-17-18-27(19-23(22)2)35-32(37)30(20-26-21-34-29-16-10-9-15-28(26)29)36-33(38)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-19,21,30-31,34H,20H2,1-2H3,(H,35,37)(H,36,38)/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.63 g/mol  logS: -8.29848  SlogP: 6.28281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114809  Sterimol/B1: 4.3512  Sterimol/B2: 5.45928  Sterimol/B3: 6.10909
  Sterimol/B4: 8.94886  Sterimol/L: 19.3986 
 
 Surface and Volume Properties
  Accessible surface: 794.986  Positive charged surface: 458.006  Negative charged surface: 334.255  Volume: 500.5
  Hydrophobic surface: 719.833  Hydrophilic surface: 75.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.