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ASINEX-ZINC02597756

 MMsINC code: MMs00275653
Type: Neutral
Formula: C16H26N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCOC)CN1CCN(CC1)C)C
InChI:   InChI=1/C16H26N6O3/c1-18-5-7-21(8-6-18)11-12-17-14-13(22(12)9-10-25-4)15(23)20(3)16(24)19(14)2/h5-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.423 g/mol  logS: -0.58097  SlogP: 0.4515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129727  Sterimol/B1: 1.969  Sterimol/B2: 3.67653  Sterimol/B3: 4.13971
  Sterimol/B4: 10.3586  Sterimol/L: 15.6763 
 
 Surface and Volume Properties
  Accessible surface: 599.095  Positive charged surface: 538.081  Negative charged surface: 61.0141  Volume: 337
  Hydrophobic surface: 500.207  Hydrophilic surface: 98.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00275654
ASINEX-ZINC02597756