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NANOSIN-ZINC01880277

 MMsINC code: MMs02199464
Type: Neutral
Formula: C18H26N2O2
SMILES:   OC(=O)c1ccc(NNC=2CCC(CC=2)C(CC)(C)C)cc1
InChI:   InChI=1/C18H26N2O2/c1-4-18(2,3)14-7-11-16(12-8-14)20-19-15-9-5-13(6-10-15)17(21)22/h5-6,9-11,14,19-20H,4,7-8,12H2,1-3H3,(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=100.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -4.4436  SlogP: 4.4215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288764  Sterimol/B1: 2.75994  Sterimol/B2: 2.81041  Sterimol/B3: 3.9378
  Sterimol/B4: 5.34126  Sterimol/L: 18.9131 
 
 Surface and Volume Properties
  Accessible surface: 569.203  Positive charged surface: 357.565  Negative charged surface: 211.637  Volume: 312.875
  Hydrophobic surface: 385.144  Hydrophilic surface: 184.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02199465
NANOSIN-ZINC01880277