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ENAMINE-ZINC06830931

MMsINC code: MMs01700833

Type: Ionized
Formula: C20H26N3O2+
SMILES:   Oc1ccccc1N1CC[NH+](CC1)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C20H25N3O2/c1-16(17-7-3-2-4-8-17)21-20(25)15-22-11-13-23(14-12-22)18-9-5-6-10-19(18)24/h2-10,16,24H,11-15H2,1H3,(H,21,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -3.24036  SlogP: 1.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495312  Sterimol/B1: 2.18666  Sterimol/B2: 2.41141  Sterimol/B3: 4.55309
  Sterimol/B4: 7.15529  Sterimol/L: 18.7705 
 
 Surface and Volume Properties
  Accessible surface: 632.442  Positive charged surface: 427.168  Negative charged surface: 205.273  Volume: 350.5
  Hydrophobic surface: 523.133  Hydrophilic surface: 109.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs01700832
ENAMINE-ZINC06830931