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PUBCHEM-ZINC05832793

 MMsINC code: MMs03406348
Type: Neutral
Formula: C15H18N2O
SMILES:   O=C1NC2=C(C=C1)C/1(N)C=C(CC(C2)\C\1=C/C)C
InChI:   InChI=1/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,8,10H,6-7,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=53.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.49398  SlogP: 1.9402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.481505  Sterimol/B1: 2.1577  Sterimol/B2: 4.30072  Sterimol/B3: 4.41334
  Sterimol/B4: 7.66328  Sterimol/L: 11.6429 
 
 Surface and Volume Properties
  Accessible surface: 448.817  Positive charged surface: 284.36  Negative charged surface: 164.457  Volume: 242.75
  Hydrophobic surface: 311.112  Hydrophilic surface: 137.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.