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CHEMDIV-ZINC06839384

 MMsINC code: MMs01045319
Type: Ionized
Formula: C20H28N3O2+
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N1CCC([NH+]2CCCCC2)CC1
InChI:   InChI=1/C20H27N3O2/c1-15-5-6-19-17(13-15)18(21-25-19)14-20(24)23-11-7-16(8-12-23)22-9-3-2-4-10-22/h5-6,13,16H,2-4,7-12,14H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=37.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -3.78639  SlogP: 1.73849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047992  Sterimol/B1: 2.67641  Sterimol/B2: 3.49284  Sterimol/B3: 3.74378
  Sterimol/B4: 6.29838  Sterimol/L: 18.9102 
 
 Surface and Volume Properties
  Accessible surface: 622.717  Positive charged surface: 448.726  Negative charged surface: 169.978  Volume: 349.875
  Hydrophobic surface: 553.677  Hydrophilic surface: 69.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01045318
CHEMDIV-ZINC06839384