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ENAMINE-ZINC03423549

 MMsINC code: MMs01433223
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C(NC1CCCCCC1)c1cc(nc2n(ncc12)C(C)C)-c1ccccc1
InChI:   InChI=1/C23H28N4O/c1-16(2)27-22-20(15-24-27)19(14-21(26-22)17-10-6-5-7-11-17)23(28)25-18-12-8-3-4-9-13-18/h5-7,10-11,14-16,18H,3-4,8-9,12-13H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -6.72262  SlogP: 5.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475166  Sterimol/B1: 2.49051  Sterimol/B2: 2.53469  Sterimol/B3: 4.85378
  Sterimol/B4: 10.8559  Sterimol/L: 16.9723 
 
 Surface and Volume Properties
  Accessible surface: 677.027  Positive charged surface: 451.386  Negative charged surface: 214.774  Volume: 383.25
  Hydrophobic surface: 588.411  Hydrophilic surface: 88.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.