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ENAMINE-ZINC04207112

 MMsINC code: MMs01534724
Type: Tautomer
Formula: C14H23N
SMILES:   NC(C(C)C)c1ccc(cc1)CCCC
InChI:   InChI=1/C14H23N/c1-4-5-6-12-7-9-13(10-8-12)14(15)11(2)3/h7-11,14H,4-6,15H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.345 g/mol  logS: -3.80013  SlogP: 3.78047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670856  Sterimol/B1: 2.94353  Sterimol/B2: 3.41322  Sterimol/B3: 4.05054
  Sterimol/B4: 4.14717  Sterimol/L: 15.8556 
 
 Surface and Volume Properties
  Accessible surface: 471.318  Positive charged surface: 329.972  Negative charged surface: 141.346  Volume: 243.5
  Hydrophobic surface: 369.52  Hydrophilic surface: 101.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01534723
ENAMINE-ZINC04207112