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COMGENEX-ZINC06765218

 MMsINC code: MMs01200680
Type: Neutral
Formula: C20H29ClN4O
SMILES:   Clc1ccccc1-n1nc(CCC)c(C(=O)NCCN(C)C)c1C(C)C
InChI:   InChI=1/C20H29ClN4O/c1-6-9-16-18(20(26)22-12-13-24(4)5)19(14(2)3)25(23-16)17-11-8-7-10-15(17)21/h7-8,10-11,14H,6,9,12-13H2,1-5H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.932 g/mol  logS: -4.06441  SlogP: 3.89297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072679  Sterimol/B1: 2.35264  Sterimol/B2: 3.10563  Sterimol/B3: 4.5236
  Sterimol/B4: 9.34729  Sterimol/L: 17.4329 
 
 Surface and Volume Properties
  Accessible surface: 656.763  Positive charged surface: 451.409  Negative charged surface: 205.354  Volume: 375
  Hydrophobic surface: 558.501  Hydrophilic surface: 98.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01200681
COMGENEX-ZINC06765218