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NCID-ZINC04748461

 MMsINC code: MMs02400376
Type: Neutral
Formula: C15H22N2O2
SMILES:   O=C1N(CCN(CC)CC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H22N2O2/c1-3-16(4-2)7-8-17-14(18)12-10-5-6-11(9-10)13(12)15(17)19/h5-6,10-13H,3-4,7-9H2,1-2H3/t10-,11+,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -1.09022  SlogP: 1.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758857  Sterimol/B1: 2.25857  Sterimol/B2: 3.4361  Sterimol/B3: 3.90945
  Sterimol/B4: 6.37931  Sterimol/L: 14.4389 
 
 Surface and Volume Properties
  Accessible surface: 512.207  Positive charged surface: 360.971  Negative charged surface: 151.236  Volume: 267
  Hydrophobic surface: 361.991  Hydrophilic surface: 150.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02400377
NCID-ZINC04748461