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ANALYTICONDISCOVERY-ZINC05412845

 MMsINC code: MMs00036591
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NC1CC1)c1cccnc1
InChI:   InChI=1/C18H25N3O2/c1-2-13-12-21(18(23)15-4-3-8-19-11-15)9-7-14(13)10-17(22)20-16-5-6-16/h3-4,8,11,13-14,16H,2,5-7,9-10,12H2,1H3,(H,20,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.11945  SlogP: 2.2386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689375  Sterimol/B1: 2.27711  Sterimol/B2: 3.19793  Sterimol/B3: 4.34842
  Sterimol/B4: 6.62048  Sterimol/L: 17.9924 
 
 Surface and Volume Properties
  Accessible surface: 569.098  Positive charged surface: 413.624  Negative charged surface: 155.475  Volume: 318.875
  Hydrophobic surface: 423.789  Hydrophilic surface: 145.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.