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CHEMBRIDGE-ZINC04776938

 MMsINC code: MMs00786464
Type: Ionized
Formula: C23H29N2O+
SMILES:   O=C(N1c2c(CCc3c1cccc3)cccc2)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C23H28N2O/c1-17-13-18(2)15-24(14-17)16-23(26)25-21-9-5-3-7-19(21)11-12-20-8-4-6-10-22(20)25/h3-10,17-18H,11-16H2,1-2H3/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -4.55493  SlogP: 3.01064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148551  Sterimol/B1: 3.66212  Sterimol/B2: 4.2064  Sterimol/B3: 4.95708
  Sterimol/B4: 8.50105  Sterimol/L: 14.7955 
 
 Surface and Volume Properties
  Accessible surface: 629.421  Positive charged surface: 440.096  Negative charged surface: 189.325  Volume: 374
  Hydrophobic surface: 570.256  Hydrophilic surface: 59.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00786463
CHEMBRIDGE-ZINC04776938