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CHEMBRIDGE-ZINC02857715

 MMsINC code: MMs00727813
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)N1CCN(CC1)C)C
InChI:   InChI=1/C21H22N4O2/c1-23-11-13-25(14-12-23)20(26)16-9-7-15(8-10-16)19-17-5-3-4-6-18(17)21(27)24(2)22-19/h3-10H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -3.94023  SlogP: 1.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083413  Sterimol/B1: 2.20582  Sterimol/B2: 3.90696  Sterimol/B3: 5.29631
  Sterimol/B4: 8.59439  Sterimol/L: 17.3215 
 
 Surface and Volume Properties
  Accessible surface: 622.554  Positive charged surface: 451.88  Negative charged surface: 170.674  Volume: 349.875
  Hydrophobic surface: 535.199  Hydrophilic surface: 87.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00727814
CHEMBRIDGE-ZINC02857715