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COMGENEX-ZINC04376519

 MMsINC code: MMs01134176
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)c1n(nc(c1)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C24H28N4O/c1-18-9-10-21(15-19(18)2)22-16-23(26(3)25-22)24(29)28-13-11-27(12-14-28)17-20-7-5-4-6-8-20/h4-10,15-16H,11-14,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.06564  SlogP: 4.28754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463695  Sterimol/B1: 3.19973  Sterimol/B2: 3.5238  Sterimol/B3: 3.97168
  Sterimol/B4: 9.95323  Sterimol/L: 16.9853 
 
 Surface and Volume Properties
  Accessible surface: 704.912  Positive charged surface: 480.003  Negative charged surface: 224.909  Volume: 397
  Hydrophobic surface: 646.264  Hydrophilic surface: 58.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01134177
COMGENEX-ZINC04376519