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PUBCHEM-ZINC02819666

 MMsINC code: MMs02932411
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(NCCCc1ccccc1)c1nc(ccc1)C(=O)NCCCc1ccccc1
InChI:   InChI=1/C25H27N3O2/c29-24(26-18-8-14-20-10-3-1-4-11-20)22-16-7-17-23(28-22)25(30)27-19-9-15-21-12-5-2-6-13-21/h1-7,10-13,16-17H,8-9,14-15,18-19H2,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -4.78712  SlogP: 3.80674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763793  Sterimol/B1: 2.92293  Sterimol/B2: 3.6175  Sterimol/B3: 3.61832
  Sterimol/B4: 10.5044  Sterimol/L: 16.5556 
 
 Surface and Volume Properties
  Accessible surface: 774.13  Positive charged surface: 472.454  Negative charged surface: 301.676  Volume: 409.25
  Hydrophobic surface: 668.889  Hydrophilic surface: 105.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.