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ANALYTICONDISCOVERY-ZINC08300449

 MMsINC code: MMs00041720
Type: Neutral
Formula: C15H27N3O2
SMILES:   O1CCN(CC1)C(=O)NCC1N2CC(C(C1)CC2)CC
InChI:   InChI=1/C15H27N3O2/c1-2-12-11-18-4-3-13(12)9-14(18)10-16-15(19)17-5-7-20-8-6-17/h12-14H,2-11H2,1H3,(H,16,19)/t12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=57.0525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.4 g/mol  logS: -1.38402  SlogP: 1.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108341  Sterimol/B1: 2.46025  Sterimol/B2: 2.80492  Sterimol/B3: 4.7088
  Sterimol/B4: 7.5679  Sterimol/L: 14.0589 
 
 Surface and Volume Properties
  Accessible surface: 526.225  Positive charged surface: 446.693  Negative charged surface: 79.5321  Volume: 285.875
  Hydrophobic surface: 457.133  Hydrophilic surface: 69.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00041721
ANALYTICONDISCOVERY-ZINC08300449