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PUBCHEM-ZINC06066172

 MMsINC code: MMs03519363
Type: Neutral
Formula: C25H24N3O2+
SMILES:   O1Cc2[n+](CC1)c1c([nH]2)cc(N(C(=O)c2cc(ccc2)C)Cc2ccccc2)cc1
InChI:   InChI=1/C25H23N3O2/c1-18-6-5-9-20(14-18)25(29)28(16-19-7-3-2-4-8-19)21-10-11-23-22(15-21)26-24-17-30-13-12-27(23)24/h2-11,14-15H,12-13,16-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.486 g/mol  logS: -5.87688  SlogP: 4.94022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617667  Sterimol/B1: 2.35577  Sterimol/B2: 3.0259  Sterimol/B3: 4.65553
  Sterimol/B4: 10.174  Sterimol/L: 17.9057 
 
 Surface and Volume Properties
  Accessible surface: 666.913  Positive charged surface: 446.13  Negative charged surface: 220.783  Volume: 385
  Hydrophobic surface: 551.471  Hydrophilic surface: 115.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.