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COMGENEX-ZINC06689879

 MMsINC code: MMs01185064
Type: Neutral
Formula: C20H27FN4O2
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(CC1OCCC1)C(=O)NC(C)C
InChI:   InChI=1/C20H27FN4O2/c1-15(2)23-20(26)25(13-18-4-3-11-27-18)14-19-22-9-10-24(19)12-16-5-7-17(21)8-6-16/h5-10,15,18H,3-4,11-14H2,1-2H3,(H,23,26)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=50.0834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.46 g/mol  logS: -3.00861  SlogP: 3.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105169  Sterimol/B1: 3.76141  Sterimol/B2: 4.12437  Sterimol/B3: 5.65173
  Sterimol/B4: 6.79453  Sterimol/L: 16.5963 
 
 Surface and Volume Properties
  Accessible surface: 637.415  Positive charged surface: 439.204  Negative charged surface: 198.211  Volume: 368.375
  Hydrophobic surface: 535.016  Hydrophilic surface: 102.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.