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NCID-ZINC01646313

 MMsINC code: MMs02286950
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C(Nc1ccccc1)N1CC(N(CC1C)C(=O)Nc1ccccc1)C
InChI:   InChI=1/C20H24N4O2/c1-15-13-24(20(26)22-18-11-7-4-8-12-18)16(2)14-23(15)19(25)21-17-9-5-3-6-10-17/h3-12,15-16H,13-14H2,1-2H3,(H,21,25)(H,22,26)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.85712  SlogP: 3.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326118  Sterimol/B1: 2.28858  Sterimol/B2: 3.02013  Sterimol/B3: 3.35377
  Sterimol/B4: 7.63222  Sterimol/L: 20.0957 
 
 Surface and Volume Properties
  Accessible surface: 617.079  Positive charged surface: 400.062  Negative charged surface: 217.017  Volume: 344.75
  Hydrophobic surface: 537.07  Hydrophilic surface: 80.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.