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CHEMBRIDGE-ZINC04030841

 MMsINC code: MMs00760085
Type: Ionized
Formula: C22H30NO+
SMILES:   OC1(CC([NH2+]C(C1CC)c1ccccc1)c1ccccc1)CCC
InChI:   InChI=1/C22H29NO/c1-3-15-22(24)16-20(17-11-7-5-8-12-17)23-21(19(22)4-2)18-13-9-6-10-14-18/h5-14,19-21,23-24H,3-4,15-16H2,1-2H3/p+1/t19-,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -4.97992  SlogP: 4.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205567  Sterimol/B1: 2.13674  Sterimol/B2: 3.84954  Sterimol/B3: 4.37329
  Sterimol/B4: 11.0882  Sterimol/L: 14.1528 
 
 Surface and Volume Properties
  Accessible surface: 614.718  Positive charged surface: 393.878  Negative charged surface: 220.84  Volume: 362.25
  Hydrophobic surface: 535.408  Hydrophilic surface: 79.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00760084
CHEMBRIDGE-ZINC04030841