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NCID-ZINC01671249

 MMsINC code: MMs02307251
Type: Neutral
Formula: C19H25NO
SMILES:   OC(C(CN(CC)CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H25NO/c1-3-20(4-2)15-18(16-11-7-5-8-12-16)19(21)17-13-9-6-10-14-17/h5-14,18-19,21H,3-4,15H2,1-2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -3.41214  SlogP: 3.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233453  Sterimol/B1: 3.1264  Sterimol/B2: 4.48104  Sterimol/B3: 5.68817
  Sterimol/B4: 5.69122  Sterimol/L: 13.5252 
 
 Surface and Volume Properties
  Accessible surface: 524.467  Positive charged surface: 354.555  Negative charged surface: 169.913  Volume: 308.875
  Hydrophobic surface: 454.535  Hydrophilic surface: 69.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs02307252
NCID-ZINC01671249