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NCID-ZINC05640800

 MMsINC code: MMs02481959
Type: Neutral
Formula: C28H26ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1CC1N(CCc2c1cccc2)C
InChI:   InChI=1/C28H26ClN3O2/c1-18-26(27(31-34-18)22-12-6-7-13-23(22)29)28(33)30-24-14-8-4-10-20(24)17-25-21-11-5-3-9-19(21)15-16-32(25)2/h3-14,25H,15-17H2,1-2H3,(H,30,33)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.988 g/mol  logS: -7.32877  SlogP: 6.42286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322515  Sterimol/B1: 2.31491  Sterimol/B2: 5.89012  Sterimol/B3: 6.35483
  Sterimol/B4: 10.1033  Sterimol/L: 14.9549 
 
 Surface and Volume Properties
  Accessible surface: 688.473  Positive charged surface: 366.416  Negative charged surface: 322.057  Volume: 446.875
  Hydrophobic surface: 651.508  Hydrophilic surface: 36.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02481960
NCID-ZINC05640800