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PUBCHEM-ZINC03737325

 MMsINC code: MMs03064542
Type: Ionized
Formula: C23H28ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(ccc1OC)C(CC)(C)C
InChI:   InChI=1/C23H27ClN2O/c1-5-23(2,3)14-6-9-20(27-4)18(12-14)21-22-16(10-11-25-21)17-13-15(24)7-8-19(17)26-22/h6-9,12-13,21,25-26H,5,10-11H2,1-4H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.943 g/mol  logS: -6.81505  SlogP: 4.82187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206143  Sterimol/B1: 3.32388  Sterimol/B2: 4.15391  Sterimol/B3: 5.00373
  Sterimol/B4: 9.80459  Sterimol/L: 16.0308 
 
 Surface and Volume Properties
  Accessible surface: 661.365  Positive charged surface: 455.013  Negative charged surface: 201.512  Volume: 388.125
  Hydrophobic surface: 562.015  Hydrophilic surface: 99.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03064541
PUBCHEM-ZINC03737325