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ASINEX-ZINC01343844

 MMsINC code: MMs00241084
Type: Neutral
Formula: C19H30ClN6+
SMILES:   Clc1cc(N2CC[NH+](CC2)C(CC)c2nnnn2C(C)(C)C)c(cc1)C
InChI:   InChI=1/C19H29ClN6/c1-6-16(18-21-22-23-26(18)19(3,4)5)24-9-11-25(12-10-24)17-13-15(20)8-7-14(17)2/h7-8,13,16H,6,9-12H2,1-5H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.944 g/mol  logS: -3.18431  SlogP: 2.65312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905126  Sterimol/B1: 2.33511  Sterimol/B2: 3.31456  Sterimol/B3: 4.86366
  Sterimol/B4: 8.14383  Sterimol/L: 17.3784 
 
 Surface and Volume Properties
  Accessible surface: 630.947  Positive charged surface: 375.672  Negative charged surface: 221.648  Volume: 383.25
  Hydrophobic surface: 526.433  Hydrophilic surface: 104.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00241085
ASINEX-ZINC01343844