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CHEMBRIDGE-ZINC01211977

 MMsINC code: MMs00688637
Type: Ionized
Formula: C23H30NO+
SMILES:   o1c(ccc1C)C(CC([NH2+]C(C)c1c2c(ccc1)cccc2)C)(C)C
InChI:   InChI=1/C23H29NO/c1-16(15-23(4,5)22-14-13-17(2)25-22)24-18(3)20-12-8-10-19-9-6-7-11-21(19)20/h6-14,16,18,24H,15H2,1-5H3/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.499 g/mol  logS: -6.13293  SlogP: 5.21752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229091  Sterimol/B1: 4.44239  Sterimol/B2: 4.69103  Sterimol/B3: 5.53868
  Sterimol/B4: 6.06231  Sterimol/L: 16.0515 
 
 Surface and Volume Properties
  Accessible surface: 623.571  Positive charged surface: 399.203  Negative charged surface: 217.696  Volume: 376.625
  Hydrophobic surface: 558.9  Hydrophilic surface: 64.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00688636
CHEMBRIDGE-ZINC01211977