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COMGENEX-ZINC04381620

 MMsINC code: MMs01135567
Type: Neutral
Formula: C21H27ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC=C2)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C21H26ClN3/c1-20(2,3)14-21(4,5)24-19-18(15-9-11-16(22)12-10-15)23-17-8-6-7-13-25(17)19/h6-13,24H,14H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.921 g/mol  logS: -6.55758  SlogP: 5.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115152  Sterimol/B1: 2.15946  Sterimol/B2: 5.2477  Sterimol/B3: 6.85406
  Sterimol/B4: 8.02278  Sterimol/L: 13.5712 
 
 Surface and Volume Properties
  Accessible surface: 629.765  Positive charged surface: 374.151  Negative charged surface: 255.614  Volume: 366.5
  Hydrophobic surface: 514.251  Hydrophilic surface: 115.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules


MMs01135568
COMGENEX-ZINC04381620