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NCID-ZINC01690374

 MMsINC code: MMs02322692
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4931 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: 0.40074  Sterimol/B1: 3.12298  Sterimol/B2: 4.02331  Sterimol/B3: 7.11054
  Sterimol/B4: 8.17242  Sterimol/L: 14.7401 
 
 Surface and Volume Properties
  Accessible surface: 647.424  Positive charged surface: 404.099  Negative charged surface: 243.325  Volume: 410.25
  Hydrophobic surface: 613.589  Hydrophilic surface: 33.835
 
 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:


MMs02322691
NCID-ZINC01690374