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PUBCHEM-ZINC06146179

 MMsINC code: MMs03563238
Type: Neutral
Formula: C29H35ClN3O+
SMILES:   Clc1cc2[nH]c([n+](c2cc1)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)-c1
ccc(N(C)C)cc1
InChI:   InChI=1/C29H34ClN3O/c1-28(2,3)22-16-21(17-23(26(22)34)29(4,5)6)33-25-14-11-19(30)15-24(25)31-27(33)18-9-12-20(13-10-18)32(7)8/h9-17,34H,1-8H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.072 g/mol  logS: -9.89573  SlogP: 7.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335917  Sterimol/B1: 2.24544  Sterimol/B2: 4.39964  Sterimol/B3: 8.45581
  Sterimol/B4: 9.83067  Sterimol/L: 15.0383 
 
 Surface and Volume Properties
  Accessible surface: 744.55  Positive charged surface: 483.1  Negative charged surface: 261.45  Volume: 482.125
  Hydrophobic surface: 595.875  Hydrophilic surface: 148.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.