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CHEMBRIDGE-ZINC04989126

 MMsINC code: MMs00821271
Type: Ionized
Formula: C23H24NO+
SMILES:   O1C(C[NH+](CC1C)Cc1c2c3c4c(cc2)cccc4ccc3cc1)C
InChI:   InChI=1/C23H23NO/c1-15-12-24(13-16(2)25-15)14-20-9-8-19-7-6-17-4-3-5-18-10-11-21(20)23(19)22(17)18/h3-11,15-16H,12-14H2,1-2H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.451 g/mol  logS: -7.26298  SlogP: 4.0425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134246  Sterimol/B1: 2.61467  Sterimol/B2: 3.88435  Sterimol/B3: 4.71435
  Sterimol/B4: 7.9638  Sterimol/L: 14.4504 
 
 Surface and Volume Properties
  Accessible surface: 572.964  Positive charged surface: 366.597  Negative charged surface: 178.636  Volume: 344.5
  Hydrophobic surface: 512.33  Hydrophilic surface: 60.634
 
 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:


MMs00821270
CHEMBRIDGE-ZINC04989126