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CHEMDIV-ZINC06736882

 MMsINC code: MMs01004958
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)c1nnc(N2CCC(CC2)C(=O)Nc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C22H29N5O3/c1-2-30-19-5-3-18(4-6-19)23-22(28)17-9-11-26(12-10-17)20-7-8-21(25-24-20)27-13-15-29-16-14-27/h3-8,17H,2,9-16H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=189.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -3.57126  SlogP: 2.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229083  Sterimol/B1: 3.52204  Sterimol/B2: 3.54331  Sterimol/B3: 4.15564
  Sterimol/B4: 4.18391  Sterimol/L: 24.8569 
 
 Surface and Volume Properties
  Accessible surface: 722.934  Positive charged surface: 541.186  Negative charged surface: 181.748  Volume: 397.75
  Hydrophobic surface: 587.471  Hydrophilic surface: 135.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.