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ENAMINE-ZINC03103744

 MMsINC code: MMs01290384
Type: Neutral
Formula: C14H17N3O
SMILES:   O(C)c1ccc(cc1)-c1n2CCCCCc2nn1
InChI:   InChI=1/C14H17N3O/c1-18-12-8-6-11(7-9-12)14-16-15-13-5-3-2-4-10-17(13)14/h6-9H,2-5,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -3.23443  SlogP: 2.94647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365191  Sterimol/B1: 3.05593  Sterimol/B2: 3.22162  Sterimol/B3: 3.62083
  Sterimol/B4: 4.72737  Sterimol/L: 15.1875 
 
 Surface and Volume Properties
  Accessible surface: 458.303  Positive charged surface: 320.592  Negative charged surface: 137.711  Volume: 241.75
  Hydrophobic surface: 405.644  Hydrophilic surface: 52.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.