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NCID-ZINC05385549

 MMsINC code: MMs02457403
Type: Neutral
Formula: C15H22N2O2
SMILES:   O=C1NC(=CC=C1)C1CC(C2N(C1)CCCC2)CO
InChI:   InChI=1/C15H22N2O2/c18-10-12-8-11(13-4-3-6-15(19)16-13)9-17-7-2-1-5-14(12)17/h3-4,6,11-12,14,18H,1-2,5,7-10H2,(H,16,19)/t11-,12+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=52.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -1.62206  SlogP: 1.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312023  Sterimol/B1: 2.48311  Sterimol/B2: 2.75823  Sterimol/B3: 4.93904
  Sterimol/B4: 8.17147  Sterimol/L: 11.9364 
 
 Surface and Volume Properties
  Accessible surface: 462.352  Positive charged surface: 336.536  Negative charged surface: 125.816  Volume: 258.125
  Hydrophobic surface: 352.116  Hydrophilic surface: 110.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02457404
NCID-ZINC05385549