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LOPAC-ZINC02575703

 MMsINC code: MMs02125796
Type: Ionized
Formula: C17H28NO2+
SMILES:   O(CC(O)C([NH2+]C(C)C)C)c1c2c(CCC2)c(cc1)C
InChI:   InChI=1/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/p+1/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -3.47839  SlogP: 1.58366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06287  Sterimol/B1: 2.94675  Sterimol/B2: 3.38137  Sterimol/B3: 4.69026
  Sterimol/B4: 6.553  Sterimol/L: 16.9713 
 
 Surface and Volume Properties
  Accessible surface: 570.757  Positive charged surface: 417.975  Negative charged surface: 152.782  Volume: 306
  Hydrophobic surface: 474.19  Hydrophilic surface: 96.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02125795
LOPAC-ZINC02575703