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IBS-ZINC02437749

 MMsINC code: MMs01864180
Type: Neutral
Formula: C21H29ClN2
SMILES:   Clc1ccc(cc1)C(Cc1ccccc1)CCNCCCN(C)C
InChI:   InChI=1/C21H29ClN2/c1-24(2)16-6-14-23-15-13-20(17-18-7-4-3-5-8-18)19-9-11-21(22)12-10-19/h3-5,7-12,20,23H,6,13-17H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.93 g/mol  logS: -4.23995  SlogP: 4.59767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615914  Sterimol/B1: 2.48799  Sterimol/B2: 4.98163  Sterimol/B3: 5.07921
  Sterimol/B4: 6.7817  Sterimol/L: 19.5116 
 
 Surface and Volume Properties
  Accessible surface: 660.925  Positive charged surface: 464.844  Negative charged surface: 196.081  Volume: 367
  Hydrophobic surface: 639.011  Hydrophilic surface: 21.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01864181
IBS-ZINC02437749