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CHEMBRIDGE-ZINC04867789

MMsINC code: MMs00806044

Type: Ionized
Formula: C25H27N2O2+
SMILES:   O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c28-25(23-13-11-20(12-14-23)19-27-15-17-29-18-16-27)26-24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24H,15-19H2,(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.503 g/mol  logS: -5.20535  SlogP: 2.983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107131  Sterimol/B1: 2.30079  Sterimol/B2: 3.24311  Sterimol/B3: 6.09901
  Sterimol/B4: 9.62625  Sterimol/L: 17.4636 
 
 Surface and Volume Properties
  Accessible surface: 704.371  Positive charged surface: 466.424  Negative charged surface: 237.948  Volume: 402.625
  Hydrophobic surface: 637.089  Hydrophilic surface: 67.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00806043
CHEMBRIDGE-ZINC04867789