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ASINEX-ZINC04370716

 MMsINC code: MMs00327643
Type: Neutral
Formula: C17H27N5O3
SMILES:   O1C(CN(CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C)C
InChI:   InChI=1/C17H27N5O3/c1-10(2)22-13(9-21-7-11(3)25-12(4)8-21)18-15-14(22)16(23)20(6)17(24)19(15)5/h10-12H,7-9H2,1-6H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.435 g/mol  logS: -1.99192  SlogP: 2.0769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11598  Sterimol/B1: 3.73983  Sterimol/B2: 3.9116  Sterimol/B3: 4.88952
  Sterimol/B4: 6.31506  Sterimol/L: 15.9403 
 
 Surface and Volume Properties
  Accessible surface: 599.537  Positive charged surface: 474.648  Negative charged surface: 124.889  Volume: 340
  Hydrophobic surface: 435.657  Hydrophilic surface: 163.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00327644
ASINEX-ZINC04370716