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FDA-ZINC01530908

 MMsINC code: MMs01725575
Type: Neutral
Formula: C28H33ClN2
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.039 g/mol  logS: -7.59273  SlogP: 6.9066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761396  Sterimol/B1: 3.13468  Sterimol/B2: 4.93235  Sterimol/B3: 5.3451
  Sterimol/B4: 7.4556  Sterimol/L: 19.0157 
 
 Surface and Volume Properties
  Accessible surface: 746.328  Positive charged surface: 462.875  Negative charged surface: 283.452  Volume: 451
  Hydrophobic surface: 686.827  Hydrophilic surface: 59.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01725576
FDA-ZINC01530908