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PUBCHEM-ZINC01854981

 MMsINC code: MMs02827839
Type: Neutral
Formula: C21H37N3O2
SMILES:   O=C1N(CCN(CC)CC)C(=O)NC1(C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C21H37N3O2/c1-3-23(4-2)15-16-24-19(25)21(22-20(24)26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h17-18H,3-16H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=38.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.546 g/mol  logS: -4.93554  SlogP: 3.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130803  Sterimol/B1: 2.10145  Sterimol/B2: 5.52822  Sterimol/B3: 6.86092
  Sterimol/B4: 7.04027  Sterimol/L: 14.9121 
 
 Surface and Volume Properties
  Accessible surface: 635.485  Positive charged surface: 478.906  Negative charged surface: 156.58  Volume: 384.75
  Hydrophobic surface: 525.654  Hydrophilic surface: 109.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02827840
PUBCHEM-ZINC01854981