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ENAMINE-ZINC04207198

 MMsINC code: MMs01534794
Type: Tautomer
Formula: C13H21N
SMILES:   NC(C(C)C)c1ccc(cc1)CCC
InChI:   InChI=1/C13H21N/c1-4-5-11-6-8-12(9-7-11)13(14)10(2)3/h6-10,13H,4-5,14H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -3.28491  SlogP: 3.39037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700519  Sterimol/B1: 3.3216  Sterimol/B2: 3.40292  Sterimol/B3: 3.61673
  Sterimol/B4: 4.14532  Sterimol/L: 14.4369 
 
 Surface and Volume Properties
  Accessible surface: 443.82  Positive charged surface: 305.059  Negative charged surface: 138.761  Volume: 224.25
  Hydrophobic surface: 340.583  Hydrophilic surface: 103.237
 
 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:


MMs01534793
ENAMINE-ZINC04207198