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PUBCHEM-ZINC03689349

 MMsINC code: MMs03043023
Type: Ionized
Formula: C27H33N2O+
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cccc3CCCC)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C27H32N2O/c1-3-4-10-20-12-9-15-22-23(14-7-8-18-28)26(29-25(20)22)24-17-16-19-11-5-6-13-21(19)27(24)30-2/h5-6,9,11-13,15-17,29H,3-4,7-8,10,14,18,28H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.574 g/mol  logS: -7.80989  SlogP: 5.90384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16807  Sterimol/B1: 2.10687  Sterimol/B2: 5.75257  Sterimol/B3: 7.50036
  Sterimol/B4: 9.69603  Sterimol/L: 16.9671 
 
 Surface and Volume Properties
  Accessible surface: 747.636  Positive charged surface: 546.249  Negative charged surface: 188.448  Volume: 434.375
  Hydrophobic surface: 631.168  Hydrophilic surface: 116.468
 
 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:


MMs03043022
PUBCHEM-ZINC03689349