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COMGENEX-ZINC04461022

 MMsINC code: MMs01140715
Type: Neutral
Formula: C22H24N4O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)NCc1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N4O2/c1-16-10-12-18(13-11-16)20-24-21(28-25-20)19-9-5-6-14-26(19)22(27)23-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -6.06106  SlogP: 4.84372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613869  Sterimol/B1: 3.18811  Sterimol/B2: 3.31159  Sterimol/B3: 3.96402
  Sterimol/B4: 8.81395  Sterimol/L: 19.3699 
 
 Surface and Volume Properties
  Accessible surface: 679  Positive charged surface: 434.737  Negative charged surface: 244.263  Volume: 365.875
  Hydrophobic surface: 615.866  Hydrophilic surface: 63.134
 
 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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Ions/Tautomers related molecules: no related molecules available.