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CHEMDIV-ZINC04712174

 MMsINC code: MMs00943456
Type: Neutral
Formula: C21H37N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCN1C(CCCC1C)C)C1CCCCCC1
InChI:   InChI=1/C21H37N3O2/c1-16-8-7-9-17(2)23(16)13-12-22-21(26)18-14-20(25)24(15-18)19-10-5-3-4-6-11-19/h16-19H,3-15H2,1-2H3,(H,22,26)/t16-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=55.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.546 g/mol  logS: -2.90975  SlogP: 2.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730696  Sterimol/B1: 2.11653  Sterimol/B2: 3.50172  Sterimol/B3: 6.07236
  Sterimol/B4: 6.09309  Sterimol/L: 17.8727 
 
 Surface and Volume Properties
  Accessible surface: 662.686  Positive charged surface: 510.603  Negative charged surface: 152.083  Volume: 382.5
  Hydrophobic surface: 560.49  Hydrophilic surface: 102.196
 
 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


MMs00943457
CHEMDIV-ZINC04712174