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IBS-ZINC02258280

 MMsINC code: MMs01816972
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)C)CC(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H24N4O2/c1-17-19-9-5-6-10-20(19)22(28)26(23-17)16-21(27)25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -3.97403  SlogP: 2.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691756  Sterimol/B1: 2.03179  Sterimol/B2: 4.46925  Sterimol/B3: 4.47744
  Sterimol/B4: 7.3471  Sterimol/L: 19.8684 
 
 Surface and Volume Properties
  Accessible surface: 660.125  Positive charged surface: 434.202  Negative charged surface: 225.923  Volume: 368.625
  Hydrophobic surface: 575.86  Hydrophilic surface: 84.265
 
 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


MMs01816973
IBS-ZINC02258280