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COMGENEX-ZINC06723773

MMsINC code: MMs01194519

Type: Neutral
Formula: C18H23FN4O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(CC1CC1)C(=O)NCC
InChI:   InChI=1/C18H23FN4O/c1-2-20-18(24)23(11-14-6-7-14)13-17-21-8-9-22(17)12-15-4-3-5-16(19)10-15/h3-5,8-10,14H,2,6-7,11-13H2,1H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.407 g/mol  logS: -2.61509  SlogP: 3.5448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953389  Sterimol/B1: 3.67289  Sterimol/B2: 3.68096  Sterimol/B3: 5.54991
  Sterimol/B4: 6.29608  Sterimol/L: 16.4333 
 
 Surface and Volume Properties
  Accessible surface: 592.988  Positive charged surface: 397.46  Negative charged surface: 195.528  Volume: 329.125
  Hydrophobic surface: 466.074  Hydrophilic surface: 126.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.