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PUBCHEM-ZINC06008912

 MMsINC code: MMs03487328
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C1N=C2C(C=CC=C2)=C1NN1CCN(CC1)Cc1ccc(cc1C)C
InChI:   InChI=1/C21H24N4O/c1-15-7-8-17(16(2)13-15)14-24-9-11-25(12-10-24)23-20-18-5-3-4-6-19(18)22-21(20)26/h3-8,13H,9-12,14H2,1-2H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=130.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.41496  SlogP: 2.55334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958186  Sterimol/B1: 2.60268  Sterimol/B2: 3.47521  Sterimol/B3: 5.43111
  Sterimol/B4: 5.56055  Sterimol/L: 18.1036 
 
 Surface and Volume Properties
  Accessible surface: 617.034  Positive charged surface: 401.66  Negative charged surface: 215.374  Volume: 353.5
  Hydrophobic surface: 512.015  Hydrophilic surface: 105.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03487329
PUBCHEM-ZINC06008912