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ASINEX-ZINC04370717

 MMsINC code: MMs00327645
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8953 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: 0.145723  Sterimol/B1: 2.66797  Sterimol/B2: 4.38014  Sterimol/B3: 5.23481
  Sterimol/B4: 6.81103  Sterimol/L: 14.8238 
 
 Surface and Volume Properties
  Accessible surface: 586.146  Positive charged surface: 465.399  Negative charged surface: 120.747  Volume: 337.625
  Hydrophobic surface: 425.435  Hydrophilic surface: 160.711
 
 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


MMs00327646
ASINEX-ZINC04370717