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CHEMBRIDGE-ZINC02267799

 MMsINC code: MMs00705631
Type: Neutral
Formula: C19H23N3O2
SMILES:   O=C1NC(=NC2=C1C1(CCCC1)Cc1c2cccc1)NCCCO
InChI:   InChI=1/C19H23N3O2/c23-11-5-10-20-18-21-16-14-7-2-1-6-13(14)12-19(8-3-4-9-19)15(16)17(24)22-18/h1-2,6-7,23H,3-5,8-12H2,(H2,20,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -4.92142  SlogP: 1.97197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527682  Sterimol/B1: 2.49881  Sterimol/B2: 3.46929  Sterimol/B3: 3.54134
  Sterimol/B4: 9.02884  Sterimol/L: 16.4401 
 
 Surface and Volume Properties
  Accessible surface: 574.391  Positive charged surface: 412.761  Negative charged surface: 161.63  Volume: 316.125
  Hydrophobic surface: 430.797  Hydrophilic surface: 143.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.