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NCID-ZINC01722350

 MMsINC code: MMs02346847
Type: Neutral
Formula: C15H18N2O
SMILES:   O(C)c1ccc(cc1)-c1n(nc2c1CCCC2)C
InChI:   InChI=1/C15H18N2O/c1-17-15(11-7-9-12(18-2)10-8-11)13-5-3-4-6-14(13)16-17/h7-10H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -3.2493  SlogP: 3.33364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058436  Sterimol/B1: 2.12961  Sterimol/B2: 2.20759  Sterimol/B3: 3.62538
  Sterimol/B4: 7.99893  Sterimol/L: 14.3598 
 
 Surface and Volume Properties
  Accessible surface: 479.395  Positive charged surface: 374.087  Negative charged surface: 105.308  Volume: 249.125
  Hydrophobic surface: 445.186  Hydrophilic surface: 34.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.