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ENAMINE-ZINC02619636

 MMsINC code: MMs01254492
Type: Neutral
Formula: C15H19N3O3
SMILES:   O=C1N(CC(=O)c2[nH]ccc2)C(=O)NC12CCCCC2C
InChI:   InChI=1/C15H19N3O3/c1-10-5-2-3-7-15(10)13(20)18(14(21)17-15)9-12(19)11-6-4-8-16-11/h4,6,8,10,16H,2-3,5,7,9H2,1H3,(H,17,21)/t10-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -2.40279  SlogP: 1.6981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618761  Sterimol/B1: 2.20322  Sterimol/B2: 3.49854  Sterimol/B3: 4.45821
  Sterimol/B4: 6.65034  Sterimol/L: 15.6669 
 
 Surface and Volume Properties
  Accessible surface: 500.64  Positive charged surface: 301.458  Negative charged surface: 199.182  Volume: 271.625
  Hydrophobic surface: 329.522  Hydrophilic surface: 171.118
 
 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.