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IFLAB-ZINC04583253

 MMsINC code: MMs02061166
Type: Neutral
Formula: C22H29N5O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)N1CCN(CC1)c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C22H29N5O3/c1-29-18-7-6-17(16-19(18)30-2)22(28)27-14-12-26(13-15-27)21-9-8-20(23-24-21)25-10-4-3-5-11-25/h6-9,16H,3-5,10-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=214.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -3.43513  SlogP: 2.4465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861163  Sterimol/B1: 2.07491  Sterimol/B2: 2.34054  Sterimol/B3: 7.43599
  Sterimol/B4: 7.99512  Sterimol/L: 19.4989 
 
 Surface and Volume Properties
  Accessible surface: 708.721  Positive charged surface: 559.043  Negative charged surface: 149.678  Volume: 397
  Hydrophobic surface: 599.092  Hydrophilic surface: 109.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.