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CHEMDIV-ZINC07006009

 MMsINC code: MMs01071166
Type: Neutral
Formula: C23H27N5O3
SMILES:   O(CC)C(=O)N1CCC(NC(=O)c2cnn(c2-n2cccc2)-c2cc(ccc2)C)CC1
InChI:   InChI=1/C23H27N5O3/c1-3-31-23(30)27-13-9-18(10-14-27)25-21(29)20-16-24-28(19-8-6-7-17(2)15-19)22(20)26-11-4-5-12-26/h4-8,11-12,15-16,18H,3,9-10,13-14H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=69.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -3.65418  SlogP: 3.32212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645759  Sterimol/B1: 2.07155  Sterimol/B2: 4.37432  Sterimol/B3: 6.86526
  Sterimol/B4: 7.06755  Sterimol/L: 21.3701 
 
 Surface and Volume Properties
  Accessible surface: 725.149  Positive charged surface: 497.865  Negative charged surface: 227.284  Volume: 411
  Hydrophobic surface: 609.769  Hydrophilic surface: 115.38
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.