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CHEMBRIDGE-ZINC02836801

 MMsINC code: MMs00723056
Type: Neutral
Formula: C27H24N4O2
SMILES:   O=C1N(C(=O)c2c3c1ccc(N1CCN(CC1)C)c3ccc2)c1c2c(nccc2)c(cc1)C
InChI:   InChI=1/C27H24N4O2/c1-17-8-10-23(19-7-4-12-28-25(17)19)31-26(32)20-6-3-5-18-22(30-15-13-29(2)14-16-30)11-9-21(24(18)20)27(31)33/h3-12H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.515 g/mol  logS: -6.35962  SlogP: 4.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786786  Sterimol/B1: 2.59654  Sterimol/B2: 4.31288  Sterimol/B3: 4.67985
  Sterimol/B4: 5.6704  Sterimol/L: 20.1766 
 
 Surface and Volume Properties
  Accessible surface: 697.111  Positive charged surface: 477.48  Negative charged surface: 208.309  Volume: 417.875
  Hydrophobic surface: 620.947  Hydrophilic surface: 76.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00723057
CHEMBRIDGE-ZINC02836801