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ENAMINE-ZINC06558891

 MMsINC code: MMs01673728
Type: Ionized
Formula: C19H32NO+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]CCC(CCC=C(C)C)C
InChI:   InChI=1/C19H31NO/c1-16(2)6-5-7-17(3)12-14-20-15-13-18-8-10-19(21-4)11-9-18/h6,8-11,17,20H,5,7,12-15H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.471 g/mol  logS: -4.62612  SlogP: 3.57367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315214  Sterimol/B1: 2.15283  Sterimol/B2: 2.50203  Sterimol/B3: 4.49149
  Sterimol/B4: 6.55677  Sterimol/L: 22.6694 
 
 Surface and Volume Properties
  Accessible surface: 657.65  Positive charged surface: 503.024  Negative charged surface: 154.626  Volume: 342.875
  Hydrophobic surface: 587.384  Hydrophilic surface: 70.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01673727
ENAMINE-ZINC06558891