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COMGENEX-ZINC04928313

 MMsINC code: MMs01170548
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(NCCN(C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C23H28N4O/c1-16-7-6-8-20(13-16)27-22(23(28)24-11-12-26(4)5)15-21(25-27)19-10-9-17(2)18(3)14-19/h6-10,13-15H,11-12H2,1-5H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.55267  SlogP: 3.75596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330252  Sterimol/B1: 2.30298  Sterimol/B2: 2.41641  Sterimol/B3: 4.51047
  Sterimol/B4: 12.2203  Sterimol/L: 18.0894 
 
 Surface and Volume Properties
  Accessible surface: 718.347  Positive charged surface: 491.975  Negative charged surface: 226.372  Volume: 391.75
  Hydrophobic surface: 666.246  Hydrophilic surface: 52.101
 
 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


MMs01170549
COMGENEX-ZINC04928313