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KEYORGANICS-ZINC01399625

 MMsINC code: MMs02105619
Type: Neutral
Formula: C25H25ClN3+
SMILES:   Clc1cc(ccc1)C[NH+]1CCC(CC1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H24ClN3/c26-21-8-3-5-18(15-21)17-29-13-11-20(12-14-29)24-16-25(28-27-24)23-10-4-7-19-6-1-2-9-22(19)23/h1-10,15-16,20H,11-14,17H2,(H,27,28)/p+1

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Potential Energy
Epot(MMFF94)=71.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.949 g/mol  logS: -7.08456  SlogP: 5.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568526  Sterimol/B1: 3.53339  Sterimol/B2: 3.70544  Sterimol/B3: 4.92928
  Sterimol/B4: 6.24534  Sterimol/L: 19.5187 
 
 Surface and Volume Properties
  Accessible surface: 696.654  Positive charged surface: 415.556  Negative charged surface: 271.207  Volume: 403.375
  Hydrophobic surface: 626.784  Hydrophilic surface: 69.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02105620
KEYORGANICS-ZINC01399625