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ENAMINE-ZINC03457933

 MMsINC code: MMs01455267
Type: Neutral
Formula: C13H21N3O3
SMILES:   O=C1N(CC(=O)NCC)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C13H21N3O3/c1-3-14-10(17)8-16-11(18)13(15-12(16)19)6-4-9(2)5-7-13/h9H,3-8H2,1-2H3,(H,14,17)(H,15,19)/t9-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -2.52063  SlogP: 0.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583945  Sterimol/B1: 3.33867  Sterimol/B2: 3.68477  Sterimol/B3: 4.24622
  Sterimol/B4: 4.38789  Sterimol/L: 16.5717 
 
 Surface and Volume Properties
  Accessible surface: 501.488  Positive charged surface: 358.388  Negative charged surface: 143.1  Volume: 257.25
  Hydrophobic surface: 326.532  Hydrophilic surface: 174.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.