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NCID-ZINC05809368

 MMsINC code: MMs02499220
Type: Ionized
Formula: C31H48N2O2+2
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)C(c1ccc(OCC[NH+](CC)CC)cc1)=C1CCCC
C1
InChI:   InChI=1/C31H46N2O2/c1-5-32(6-2)22-24-34-29-18-14-27(15-19-29)31(26-12-10-9-11-13-26)28-16-20-30(21-17-28)35-25-23-33(7-3)8-4/h14-21H,5-13,22-25H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.737 g/mol  logS: -7.20663  SlogP: 3.87689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736023  Sterimol/B1: 2.40724  Sterimol/B2: 2.99527  Sterimol/B3: 5.0034
  Sterimol/B4: 13.2417  Sterimol/L: 20.4719 
 
 Surface and Volume Properties
  Accessible surface: 896.837  Positive charged surface: 700.26  Negative charged surface: 196.577  Volume: 539.75
  Hydrophobic surface: 777.925  Hydrophilic surface: 118.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02499219
NCID-ZINC05809368