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ASINEX-ZINC01327386

 MMsINC code: MMs00235814
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(Nc1ccccc1-c1ccccc1)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C27H28N4O/c1-18-16-24-25(17-19(18)2)29-26(28-24)21-12-14-31(15-13-21)27(32)30-23-11-7-6-10-22(23)20-8-4-3-5-9-20/h3-11,16-17,21H,12-15H2,1-2H3,(H,28,29)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -7.20425  SlogP: 6.25824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060392  Sterimol/B1: 2.42467  Sterimol/B2: 4.35164  Sterimol/B3: 6.04205
  Sterimol/B4: 7.11861  Sterimol/L: 20.2389 
 
 Surface and Volume Properties
  Accessible surface: 730.475  Positive charged surface: 459.489  Negative charged surface: 266.71  Volume: 424.25
  Hydrophobic surface: 668.955  Hydrophilic surface: 61.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.