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CHEMSTAR-ZINC03143996

 MMsINC code: MMs01083937
Type: Neutral
Formula: C22H24N4O2
SMILES:   Oc1ccc(cc1)CCNCC(=O)Nc1c2CCN(c2nc2c1cccc2)C
InChI:   InChI=1/C22H24N4O2/c1-26-13-11-18-21(17-4-2-3-5-19(17)24-22(18)26)25-20(28)14-23-12-10-15-6-8-16(27)9-7-15/h2-9,23,27H,10-14H2,1H3,(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -3.83241  SlogP: 2.70344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349651  Sterimol/B1: 2.0899  Sterimol/B2: 2.79998  Sterimol/B3: 4.75598
  Sterimol/B4: 9.10526  Sterimol/L: 19.5839 
 
 Surface and Volume Properties
  Accessible surface: 682.749  Positive charged surface: 474.464  Negative charged surface: 204.396  Volume: 371
  Hydrophobic surface: 535.482  Hydrophilic surface: 147.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01083938
CHEMSTAR-ZINC03143996