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ANALYTICONDISCOVERY-ZINC03839015

 MMsINC code: MMs00026337
Type: Neutral
Formula: C16H23N3O4
SMILES:   O=C1N2C(CCCC2)C(=O)N2C1C(NC(=O)CCC(=O)C)CC2
InChI:   InChI=1/C16H23N3O4/c1-10(20)5-6-13(21)17-11-7-9-19-14(11)16(23)18-8-3-2-4-12(18)15(19)22/h11-12,14H,2-9H2,1H3,(H,17,21)/t11-,12+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -1.25242  SlogP: -0.164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437094  Sterimol/B1: 3.01229  Sterimol/B2: 3.62822  Sterimol/B3: 3.63768
  Sterimol/B4: 6.60248  Sterimol/L: 17.5118 
 
 Surface and Volume Properties
  Accessible surface: 565.179  Positive charged surface: 412.462  Negative charged surface: 152.717  Volume: 303.25
  Hydrophobic surface: 431.65  Hydrophilic surface: 133.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.