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CHEMDIV-ZINC00208726

 MMsINC code: MMs00839979
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C1n2nc(cc2NC2=C1CCCC2)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H23N3O/c1-20(2,3)14-10-8-13(9-11-14)17-12-18-21-16-7-5-4-6-15(16)19(24)23(18)22-17/h8-12,21H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -5.98419  SlogP: 4.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226614  Sterimol/B1: 2.36504  Sterimol/B2: 3.63272  Sterimol/B3: 4.52131
  Sterimol/B4: 4.88338  Sterimol/L: 18.2325 
 
 Surface and Volume Properties
  Accessible surface: 580.331  Positive charged surface: 367.92  Negative charged surface: 212.412  Volume: 324.875
  Hydrophobic surface: 446.186  Hydrophilic surface: 134.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.