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COMGENEX-ZINC06709476

 MMsINC code: MMs01190549
Type: Tautomer
Formula: C23H24N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1C)CC(=O)NCc1ccncc1
InChI:   InChI=1/C23H24N4O2/c1-17-5-2-3-6-19(17)23-20-7-4-12-26(20)13-14-27(23)22(29)15-21(28)25-16-18-8-10-24-11-9-18/h2-12,23H,13-16H2,1H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -2.87008  SlogP: 3.45792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958746  Sterimol/B1: 2.08397  Sterimol/B2: 3.56516  Sterimol/B3: 6.67852
  Sterimol/B4: 7.93268  Sterimol/L: 18.0135 
 
 Surface and Volume Properties
  Accessible surface: 663.944  Positive charged surface: 466.911  Negative charged surface: 197.033  Volume: 380.5
  Hydrophobic surface: 572.034  Hydrophilic surface: 91.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01190546
COMGENEX-ZINC06709476