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ENAMINE-ZINC06530523

 MMsINC code: MMs01667765
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C1Nc2c(N(C1)C(=O)CNC(CCC)C)cccc2
InChI:   InChI=1/C15H21N3O2/c1-3-6-11(2)16-9-15(20)18-10-14(19)17-12-7-4-5-8-13(12)18/h4-5,7-8,11,16H,3,6,9-10H2,1-2H3,(H,17,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -2.97026  SlogP: 1.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536258  Sterimol/B1: 3.04944  Sterimol/B2: 3.18576  Sterimol/B3: 4.39174
  Sterimol/B4: 7.10809  Sterimol/L: 15.5881 
 
 Surface and Volume Properties
  Accessible surface: 532.372  Positive charged surface: 352.724  Negative charged surface: 179.648  Volume: 276.25
  Hydrophobic surface: 376.063  Hydrophilic surface: 156.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01667766
ENAMINE-ZINC06530523