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NIH-ZINC01379675

 MMsINC code: MMs02523511
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(NCCc1ccccc1)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H25N3O2/c25-20(22-14-13-17-8-3-1-4-9-17)19-12-7-15-24(19)21(26)23-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,22,25)(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -3.82056  SlogP: 2.98587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492661  Sterimol/B1: 2.55077  Sterimol/B2: 3.41699  Sterimol/B3: 4.13194
  Sterimol/B4: 8.3565  Sterimol/L: 19.9276 
 
 Surface and Volume Properties
  Accessible surface: 677.876  Positive charged surface: 441.243  Negative charged surface: 236.633  Volume: 358
  Hydrophobic surface: 612.701  Hydrophilic surface: 65.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.