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ASINEX-ZINC00715192

 MMsINC code: MMs00152581
Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C1NC(C(C(OC(C(C)(C)C)C)=O)=C(N1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H29N3O3/c1-12-16(18(24)26-13(2)20(3,4)5)17(22-19(25)21-12)14-8-10-15(11-9-14)23(6)7/h8-11,13,17H,1-7H3,(H2,21,22,25)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.7047  SlogP: 3.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21626  Sterimol/B1: 2.18457  Sterimol/B2: 3.99338  Sterimol/B3: 5.51347
  Sterimol/B4: 9.48282  Sterimol/L: 13.4261 
 
 Surface and Volume Properties
  Accessible surface: 596.094  Positive charged surface: 420.384  Negative charged surface: 175.709  Volume: 363.625
  Hydrophobic surface: 425.309  Hydrophilic surface: 170.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.