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CHEMDIV-ZINC06796739

 MMsINC code: MMs01025463
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(NC(C)C)C1CCCN(C1)Cc1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C23H29N5O/c1-18(2)25-22(29)19-9-8-12-26(16-19)17-20-15-24-28(21-10-4-3-5-11-21)23(20)27-13-6-7-14-27/h3-7,10-11,13-15,18-19H,8-9,12,16-17H2,1-2H3,(H,25,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -3.01844  SlogP: 3.666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653671  Sterimol/B1: 3.36862  Sterimol/B2: 3.44925  Sterimol/B3: 4.07982
  Sterimol/B4: 7.23843  Sterimol/L: 19.7312 
 
 Surface and Volume Properties
  Accessible surface: 679.761  Positive charged surface: 450.195  Negative charged surface: 229.566  Volume: 398
  Hydrophobic surface: 565.03  Hydrophilic surface: 114.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01025464
CHEMDIV-ZINC06796739