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NCID-ZINC01690375

 MMsINC code: MMs02322694
Type: Ionized
Formula: C26H29NO2
SMILES:   OC(C([O-])C([NH+]1CCCCC1)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28NO2/c28-25(24(21-13-5-1-6-14-21)27-19-11-4-12-20-27)26(29,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18,24-25,29H,4,11-12,19-20H2/q-1/p+1/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.18833  SlogP: 3.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232312  Sterimol/B1: 2.47794  Sterimol/B2: 3.36541  Sterimol/B3: 5.80201
  Sterimol/B4: 8.97775  Sterimol/L: 14.5287 
 
 Surface and Volume Properties
  Accessible surface: 640.053  Positive charged surface: 434.914  Negative charged surface: 205.139  Volume: 405.25
  Hydrophobic surface: 600.19  Hydrophilic surface: 39.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02322693
NCID-ZINC01690375