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CHEMDIV-ZINC03671742

 MMsINC code: MMs00916616
Type: Neutral
Formula: C15H23N3O
SMILES:   O=C(NC1CC(NC(C1)(C)C)(C)C)c1ccncc1
InChI:   InChI=1/C15H23N3O/c1-14(2)9-12(10-15(3,4)18-14)17-13(19)11-5-7-16-8-6-11/h5-8,12,18H,9-10H2,1-4H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -1.90103  SlogP: 2.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127802  Sterimol/B1: 1.969  Sterimol/B2: 3.61613  Sterimol/B3: 5.70783
  Sterimol/B4: 5.74982  Sterimol/L: 13.9995 
 
 Surface and Volume Properties
  Accessible surface: 510.578  Positive charged surface: 367.788  Negative charged surface: 142.791  Volume: 275.125
  Hydrophobic surface: 381.567  Hydrophilic surface: 129.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00916617
CHEMDIV-ZINC03671742