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NIH-ZINC04004003

 MMsINC code: MMs02526676
Type: Neutral
Formula: C26H29FN6O2
SMILES:   Fc1ccc(N2CCN(CC2)Cc2nc3N(C)C(=O)NC(=O)c3n2CCCc2ccccc2)cc1
InChI:   InChI=1/C26H29FN6O2/c1-30-24-23(25(34)29-26(30)35)33(13-5-8-19-6-3-2-4-7-19)22(28-24)18-31-14-16-32(17-15-31)21-11-9-20(27)10-12-21/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,29,34,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.556 g/mol  logS: -4.6943  SlogP: 3.80957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177794  Sterimol/B1: 1.99637  Sterimol/B2: 2.89194  Sterimol/B3: 5.74291
  Sterimol/B4: 11.0075  Sterimol/L: 17.1975 
 
 Surface and Volume Properties
  Accessible surface: 738.774  Positive charged surface: 489.482  Negative charged surface: 249.292  Volume: 450.25
  Hydrophobic surface: 595.981  Hydrophilic surface: 142.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02526677
NIH-ZINC04004003