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NIH-ZINC04328367

 MMsINC code: MMs02534322
Type: Neutral
Formula: C26H27N5O3
SMILES:   O(C(=O)C1CCN(CC1)c1nc2c(nc1C(C(=O)NCCc1ccccc1)C#N)cccc2)C
InChI:   InChI=1/C26H27N5O3/c1-34-26(33)19-12-15-31(16-13-19)24-23(29-21-9-5-6-10-22(21)30-24)20(17-27)25(32)28-14-11-18-7-3-2-4-8-18/h2-10,19-20H,11-16H2,1H3,(H,28,32)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.534 g/mol  logS: -4.0816  SlogP: 2.98525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809955  Sterimol/B1: 1.969  Sterimol/B2: 4.11051  Sterimol/B3: 5.51068
  Sterimol/B4: 14.5407  Sterimol/L: 18.3696 
 
 Surface and Volume Properties
  Accessible surface: 794.977  Positive charged surface: 521.625  Negative charged surface: 273.352  Volume: 439.5
  Hydrophobic surface: 632.984  Hydrophilic surface: 161.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.