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PUBCHEM-ZINC03685962

 MMsINC code: MMs03041339
Type: Ionized
Formula: C27H33N2O+
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cc(cc3)CCCC)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C27H32N2O/c1-3-4-9-19-13-16-25-24(18-19)22(12-7-8-17-28)26(29-25)23-15-14-20-10-5-6-11-21(20)27(23)30-2/h5-6,10-11,13-16,18,29H,3-4,7-9,12,17,28H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.574 g/mol  logS: -8.12334  SlogP: 5.90384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540836  Sterimol/B1: 2.39957  Sterimol/B2: 4.96087  Sterimol/B3: 5.20638
  Sterimol/B4: 8.53947  Sterimol/L: 20.6021 
 
 Surface and Volume Properties
  Accessible surface: 758.097  Positive charged surface: 552.642  Negative charged surface: 191.171  Volume: 432
  Hydrophobic surface: 630.964  Hydrophilic surface: 127.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041338
PUBCHEM-ZINC03685962