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ANALYTICONDISCOVERY-ZINC05396096

 MMsINC code: MMs00035614
Type: Neutral
Formula: C20H25N5O3
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ncccc2)C(NC(=O)C2CCCCC2)C1
InChI:   InChI=1/C20H25N5O3/c26-20(13-6-2-1-3-7-13)22-16-11-27-19-17(12-28-18(16)19)25-10-15(23-24-25)14-8-4-5-9-21-14/h4-5,8-10,13,16-19H,1-3,6-7,11-12H2,(H,22,26)/t16-,17-,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=87.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -2.95108  SlogP: 1.8394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512779  Sterimol/B1: 2.81503  Sterimol/B2: 3.13529  Sterimol/B3: 4.14946
  Sterimol/B4: 7.18035  Sterimol/L: 19.5164 
 
 Surface and Volume Properties
  Accessible surface: 667.589  Positive charged surface: 474.184  Negative charged surface: 193.405  Volume: 358.25
  Hydrophobic surface: 535.768  Hydrophilic surface: 131.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.