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AURORAFEINCHEMIE-ZINC05925537

MMsINC code: MMs00476595

Type: Tautomer
Formula: C17H22N2
SMILES:   N(C)(C)c1ccc(cc1)CNC(C)c1ccccc1
InChI:   InChI=1/C17H22N2/c1-14(16-7-5-4-6-8-16)18-13-15-9-11-17(12-10-15)19(2)3/h4-12,14,18H,13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.1479  SlogP: 3.9653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809629  Sterimol/B1: 2.27323  Sterimol/B2: 3.50812  Sterimol/B3: 3.99097
  Sterimol/B4: 6.6199  Sterimol/L: 16.2461 
 
 Surface and Volume Properties
  Accessible surface: 544.15  Positive charged surface: 376.373  Negative charged surface: 167.776  Volume: 284.375
  Hydrophobic surface: 511.865  Hydrophilic surface: 32.285
 
 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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MMs00476594
AURORAFEINCHEMIE-ZINC05925537