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PUBCHEM-ZINC04588791

 MMsINC code: MMs03138223
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(NC(C)c1ccccc1)CCN(Cc1ccccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C25H27N3O2/c1-20(22-13-7-3-8-14-22)26-24(29)17-18-28(19-21-11-5-2-6-12-21)25(30)27-23-15-9-4-10-16-23/h2-16,20H,17-19H2,1H3,(H,26,29)(H,27,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -5.2397  SlogP: 5.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060575  Sterimol/B1: 3.97696  Sterimol/B2: 4.00792  Sterimol/B3: 4.74754
  Sterimol/B4: 8.94644  Sterimol/L: 17.7725 
 
 Surface and Volume Properties
  Accessible surface: 731.72  Positive charged surface: 429.321  Negative charged surface: 302.399  Volume: 413.125
  Hydrophobic surface: 647.831  Hydrophilic surface: 83.889
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.