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PUBCHEM-ZINC04217765

 MMsINC code: MMs03102504
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(NC1CCCCC1)c1ccc(nc1)NCCc1ccccc1
InChI:   InChI=1/C20H25N3O/c24-20(23-18-9-5-2-6-10-18)17-11-12-19(22-15-17)21-14-13-16-7-3-1-4-8-16/h1,3-4,7-8,11-12,15,18H,2,5-6,9-10,13-14H2,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.6811  SlogP: 3.79867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301252  Sterimol/B1: 2.46642  Sterimol/B2: 3.32429  Sterimol/B3: 4.06041
  Sterimol/B4: 4.80664  Sterimol/L: 21.0951 
 
 Surface and Volume Properties
  Accessible surface: 633.13  Positive charged surface: 436.501  Negative charged surface: 196.629  Volume: 334.875
  Hydrophobic surface: 546.547  Hydrophilic surface: 86.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.