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IBS-ZINC06624075

 MMsINC code: MMs01958030
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCCN)C2)=CC=C1
InChI:   InChI=1/C15H21N3O2/c16-6-2-5-14(19)17-8-11-7-12(10-17)13-3-1-4-15(20)18(13)9-11/h1,3-4,11-12H,2,5-10,16H2/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=42.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -1.05704  SlogP: 0.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221678  Sterimol/B1: 2.3848  Sterimol/B2: 3.32069  Sterimol/B3: 4.97612
  Sterimol/B4: 7.64167  Sterimol/L: 13.045 
 
 Surface and Volume Properties
  Accessible surface: 479.972  Positive charged surface: 363.984  Negative charged surface: 115.988  Volume: 268.5
  Hydrophobic surface: 356.529  Hydrophilic surface: 123.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01958031
IBS-ZINC06624075