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ENAMINE-ZINC03390707

 MMsINC code: MMs01413300
Type: Ionized
Formula: C18H32NO2+
SMILES:   O(CC(O)C[NH2+]C(CCC(C)C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H31NO2/c1-13(2)6-7-16(5)19-11-17(20)12-21-18-9-14(3)8-15(4)10-18/h8-10,13,16-17,19-20H,6-7,11-12H2,1-5H3/p+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.459 g/mol  logS: -4.32496  SlogP: 2.43124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047311  Sterimol/B1: 2.51969  Sterimol/B2: 3.11747  Sterimol/B3: 4.95893
  Sterimol/B4: 6.8792  Sterimol/L: 18.8203 
 
 Surface and Volume Properties
  Accessible surface: 646.794  Positive charged surface: 475.99  Negative charged surface: 170.804  Volume: 336
  Hydrophobic surface: 541.641  Hydrophilic surface: 105.153
 
 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:


MMs01413299
ENAMINE-ZINC03390707