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COMGENEX-ZINC06773787

 MMsINC code: MMs01205745
Type: Neutral
Formula: C18H24ClN5O
SMILES:   Clc1cc2nc(nc(NCCNC(=O)NC(C)(C)C)c2cc1)C1CC1
InChI:   InChI=1/C18H24ClN5O/c1-18(2,3)24-17(25)21-9-8-20-16-13-7-6-12(19)10-14(13)22-15(23-16)11-4-5-11/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,22,23)(H2,21,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.877 g/mol  logS: -4.26564  SlogP: 3.6702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0260681  Sterimol/B1: 2.40745  Sterimol/B2: 4.83558  Sterimol/B3: 5.51371
  Sterimol/B4: 6.60164  Sterimol/L: 18.6557 
 
 Surface and Volume Properties
  Accessible surface: 671.679  Positive charged surface: 420.396  Negative charged surface: 245.747  Volume: 349.125
  Hydrophobic surface: 480.486  Hydrophilic surface: 191.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.