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PUBCHEM-ZINC03689181

 MMsINC code: MMs03042919
Type: Ionized
Formula: C27H33N2O+
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(cccc3C(CC)C)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C27H32N2O/c1-4-18(2)21-13-9-14-23-22(12-7-8-15-28)27(29-26(21)23)24-16-19-10-5-6-11-20(19)17-25(24)30-3/h5-6,9-11,13-14,16-18,29H,4,7-8,12,15,28H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.574 g/mol  logS: -7.80989  SlogP: 6.07477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216701  Sterimol/B1: 2.87824  Sterimol/B2: 5.79075  Sterimol/B3: 8.04646
  Sterimol/B4: 8.08025  Sterimol/L: 15.3685 
 
 Surface and Volume Properties
  Accessible surface: 763.611  Positive charged surface: 558.306  Negative charged surface: 189.657  Volume: 432.875
  Hydrophobic surface: 628.525  Hydrophilic surface: 135.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03042918
PUBCHEM-ZINC03689181