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NIH-ZINC04093457

 MMsINC code: MMs02530976
Type: Neutral
Formula: C16H23N3O2
SMILES:   OC1(CC2N(C(C1)CC2)C(=O)NCCC)c1cccnc1
InChI:   InChI=1/C16H23N3O2/c1-2-7-18-15(20)19-13-5-6-14(19)10-16(21,9-13)12-4-3-8-17-11-12/h3-4,8,11,13-14,21H,2,5-7,9-10H2,1H3,(H,18,20)/t13-,14+,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=291.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -1.4393  SlogP: 2.3271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101937  Sterimol/B1: 3.91862  Sterimol/B2: 4.08223  Sterimol/B3: 4.25832
  Sterimol/B4: 4.55815  Sterimol/L: 15.9342 
 
 Surface and Volume Properties
  Accessible surface: 512.41  Positive charged surface: 378.859  Negative charged surface: 133.552  Volume: 279.125
  Hydrophobic surface: 391.678  Hydrophilic surface: 120.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.