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CHEMDIV-ZINC02974870

 MMsINC code: MMs00900290
Type: Neutral
Formula: C25H25FN4O
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3N2CCCCC2CCO)-c2ccccc2)cc1
InChI:   InChI=1/C25H25FN4O/c26-19-9-11-21(12-10-19)30-16-22(18-6-2-1-3-7-18)23-24(27-17-28-25(23)30)29-14-5-4-8-20(29)13-15-31/h1-3,6-7,9-12,16-17,20,31H,4-5,8,13-15H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.5 g/mol  logS: -7.24598  SlogP: 4.9679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160654  Sterimol/B1: 2.84429  Sterimol/B2: 3.60113  Sterimol/B3: 5.34452
  Sterimol/B4: 9.67023  Sterimol/L: 16.7695 
 
 Surface and Volume Properties
  Accessible surface: 654.387  Positive charged surface: 420.528  Negative charged surface: 231.631  Volume: 402
  Hydrophobic surface: 546.101  Hydrophilic surface: 108.286
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.