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COMGENEX-ZINC06697021

 MMsINC code: MMs01188991
Type: Neutral
Formula: C17H21FN4O
SMILES:   Fc1ccc(cc1)C1NC(Cc2nc[nH]c12)C(=O)NC(CC)C
InChI:   InChI=1/C17H21FN4O/c1-3-10(2)21-17(23)14-8-13-16(20-9-19-13)15(22-14)11-4-6-12(18)7-5-11/h4-7,9-10,14-15,22H,3,8H2,1-2H3,(H,19,20)(H,21,23)/t10-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.38 g/mol  logS: -3.31095  SlogP: 2.16267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155836  Sterimol/B1: 3.17912  Sterimol/B2: 4.16456  Sterimol/B3: 5.46235
  Sterimol/B4: 6.01756  Sterimol/L: 15.148 
 
 Surface and Volume Properties
  Accessible surface: 539.228  Positive charged surface: 374.28  Negative charged surface: 164.948  Volume: 301.375
  Hydrophobic surface: 429.442  Hydrophilic surface: 109.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.