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ASINEX-ZINC04475801

 MMsINC code: MMs00339590
Type: Neutral
Formula: C21H23N5O3
SMILES:   O1CCN(CC1)C(c1ccccc1)c1nnnn1-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H23N5O3/c1-2-29-21(27)17-8-10-18(11-9-17)26-20(22-23-24-26)19(16-6-4-3-5-7-16)25-12-14-28-15-13-25/h3-11,19H,2,12-15H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=128.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.447 g/mol  logS: -3.52492  SlogP: 2.3561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178342  Sterimol/B1: 3.75276  Sterimol/B2: 5.05946  Sterimol/B3: 6.86247
  Sterimol/B4: 6.91713  Sterimol/L: 15.7785 
 
 Surface and Volume Properties
  Accessible surface: 658.034  Positive charged surface: 406.299  Negative charged surface: 218.694  Volume: 373.25
  Hydrophobic surface: 549.846  Hydrophilic surface: 108.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.