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CHEMDIV-ZINC04688410

 MMsINC code: MMs00942656
Type: Ionized
Formula: C19H34N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+]1CC(CCC1)C)C1CCCC1
InChI:   InChI=1/C19H33N3O2/c1-15-6-4-10-21(13-15)11-5-9-20-19(24)16-12-18(23)22(14-16)17-7-2-3-8-17/h15-17H,2-14H2,1H3,(H,20,24)/p+1/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=12.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -1.60404  SlogP: 0.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378225  Sterimol/B1: 3.51832  Sterimol/B2: 3.60656  Sterimol/B3: 4.63457
  Sterimol/B4: 5.18802  Sterimol/L: 19.6992 
 
 Surface and Volume Properties
  Accessible surface: 654.157  Positive charged surface: 535.405  Negative charged surface: 118.751  Volume: 361.25
  Hydrophobic surface: 544.372  Hydrophilic surface: 109.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00942655
CHEMDIV-ZINC04688410