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FDA-ZINC00601299

 MMsINC code: MMs01725222
Type: Tautomer
Formula: C25H29ClN2+2
SMILES:   Clc1ccc(cc1)C([NH+]1CC[NH+](CC1)Cc1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.974 g/mol  logS: -5.99829  SlogP: 3.08332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119718  Sterimol/B1: 2.18781  Sterimol/B2: 5.49199  Sterimol/B3: 6.12883
  Sterimol/B4: 7.13011  Sterimol/L: 17.8757 
 
 Surface and Volume Properties
  Accessible surface: 696.523  Positive charged surface: 429.623  Negative charged surface: 266.899  Volume: 414
  Hydrophobic surface: 666.13  Hydrophilic surface: 30.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs01725221
FDA-ZINC00601299