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CHEMDIV-ZINC03660293

 MMsINC code: MMs00915676
Type: Neutral
Formula: C19H25N3O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)NCC1N(CCC1)CC)C
InChI:   InChI=1/C19H25N3O3/c1-3-22-10-6-7-13(22)12-20-17(23)11-15-14-8-4-5-9-16(14)21(2)18(15)19(24)25/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,20,23)(H,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -2.67619  SlogP: 2.37867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672036  Sterimol/B1: 2.3963  Sterimol/B2: 4.10371  Sterimol/B3: 5.48903
  Sterimol/B4: 7.34334  Sterimol/L: 16.1989 
 
 Surface and Volume Properties
  Accessible surface: 626.142  Positive charged surface: 449.239  Negative charged surface: 173.238  Volume: 342
  Hydrophobic surface: 490.057  Hydrophilic surface: 136.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.