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COMGENEX-ZINC06707237

 MMsINC code: MMs01189472
Type: Neutral
Formula: C22H24N5O-
SMILES:   O=C(N(CC1CCC=CC1)Cc1cccnc1)c1ccc(nc1)N1NC=C[CH-]1
InChI:   InChI=1/C22H24N5O/c28-22(20-9-10-21(24-15-20)27-13-5-12-25-27)26(16-18-6-2-1-3-7-18)17-19-8-4-11-23-14-19/h1-2,4-5,8-15,18,25H,3,6-7,16-17H2/q-1/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=195.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.468 g/mol  logS: -1.78866  SlogP: 3.74179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836415  Sterimol/B1: 2.50162  Sterimol/B2: 3.56309  Sterimol/B3: 4.21137
  Sterimol/B4: 11.2991  Sterimol/L: 15.9215 
 
 Surface and Volume Properties
  Accessible surface: 640.186  Positive charged surface: 389.4  Negative charged surface: 250.786  Volume: 371.125
  Hydrophobic surface: 484.307  Hydrophilic surface: 155.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  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.