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ASINEX-ZINC04861756

 MMsINC code: MMs00388396
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(N(c1ccccc1)c1ccccc1)CN1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C27H28N4O/c1-20-12-13-24-25(18-20)29-27(28-24)21-14-16-30(17-15-21)19-26(32)31(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18,21H,14-17,19H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -6.18448  SlogP: 5.41562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402177  Sterimol/B1: 3.60958  Sterimol/B2: 3.70369  Sterimol/B3: 5.75442
  Sterimol/B4: 6.28203  Sterimol/L: 20.0444 
 
 Surface and Volume Properties
  Accessible surface: 743.611  Positive charged surface: 471.956  Negative charged surface: 271.655  Volume: 427.875
  Hydrophobic surface: 686.415  Hydrophilic surface: 57.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00388397
ASINEX-ZINC04861756