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CHEMBRIDGE-ZINC02225659

 MMsINC code: MMs00704853
Type: Neutral
Formula: C17H28N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCOC)CN1CCN(CC1)CC)C
InChI:   InChI=1/C17H28N6O3/c1-5-21-6-8-22(9-7-21)12-13-18-15-14(23(13)10-11-26-4)16(24)20(3)17(25)19(15)2/h5-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.45 g/mol  logS: -0.90818  SlogP: 0.8416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133245  Sterimol/B1: 2.23613  Sterimol/B2: 3.55798  Sterimol/B3: 5.86786
  Sterimol/B4: 9.22531  Sterimol/L: 16.0593 
 
 Surface and Volume Properties
  Accessible surface: 627.196  Positive charged surface: 544.949  Negative charged surface: 82.2474  Volume: 356.875
  Hydrophobic surface: 507.713  Hydrophilic surface: 119.483
 
 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


MMs00704854
CHEMBRIDGE-ZINC02225659