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ASINEX-ZINC01379365

MMsINC code: MMs00252011

Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C(NC1CCCC1)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C18H25N3O2/c22-17(20-15-9-4-5-10-15)16-11-6-12-21(16)18(23)19-13-14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H,19,23)(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.94711  SlogP: 2.6858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568092  Sterimol/B1: 3.35843  Sterimol/B2: 3.63521  Sterimol/B3: 4.08869
  Sterimol/B4: 6.90123  Sterimol/L: 18.123 
 
 Surface and Volume Properties
  Accessible surface: 611.204  Positive charged surface: 429.671  Negative charged surface: 181.533  Volume: 322.25
  Hydrophobic surface: 549.702  Hydrophilic surface: 61.502
 
 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.