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ASINEX-ZINC01359502

 MMsINC code: MMs00245651
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CCc1ccccc1C)ccc(C)c2C
InChI:   InChI=1/C27H27N3O2/c1-18-10-11-22-15-24(26(31)29-25(22)20(18)3)17-30(27(32)23-9-6-13-28-16-23)14-12-21-8-5-4-7-19(21)2/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.7388  SlogP: 4.72743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085893  Sterimol/B1: 2.5983  Sterimol/B2: 3.66745  Sterimol/B3: 4.62942
  Sterimol/B4: 9.60733  Sterimol/L: 17.7136 
 
 Surface and Volume Properties
  Accessible surface: 685.57  Positive charged surface: 429.62  Negative charged surface: 255.95  Volume: 424.5
  Hydrophobic surface: 606.746  Hydrophilic surface: 78.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.