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COMGENEX-ZINC06723494

 MMsINC code: MMs01194203
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC=C)NC(C)C
InChI:   InChI=1/C21H30N4O/c1-7-9-25(21(26)23-15(2)3)14-20-22-8-10-24(20)13-19-17(5)11-16(4)12-18(19)6/h7-8,10-12,15H,1,9,13-14H2,2-6H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -3.9366  SlogP: 4.49546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108994  Sterimol/B1: 3.96455  Sterimol/B2: 4.03709  Sterimol/B3: 4.48671
  Sterimol/B4: 6.55997  Sterimol/L: 16.89 
 
 Surface and Volume Properties
  Accessible surface: 642.21  Positive charged surface: 442.985  Negative charged surface: 199.225  Volume: 379.875
  Hydrophobic surface: 518.74  Hydrophilic surface: 123.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.