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PUBCHEM-ZINC03688749

 MMsINC code: MMs03042737
Type: Ionized
Formula: C27H33N2O+
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cc(cc3)C(C)(C)C)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C27H32N2O/c1-27(2,3)19-13-15-24-23(17-19)21(11-7-8-16-28)25(29-24)22-14-12-18-9-5-6-10-20(18)26(22)30-4/h5-6,9-10,12-15,17,29H,7-8,11,16,28H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.574 g/mol  logS: -8.12334  SlogP: 5.85877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659009  Sterimol/B1: 2.81396  Sterimol/B2: 2.90763  Sterimol/B3: 4.35355
  Sterimol/B4: 10.7833  Sterimol/L: 18.6545 
 
 Surface and Volume Properties
  Accessible surface: 736.339  Positive charged surface: 527.502  Negative charged surface: 194.67  Volume: 434.625
  Hydrophobic surface: 586.391  Hydrophilic surface: 149.948
 
 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:


MMs03042736
PUBCHEM-ZINC03688749