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COMGENEX-ZINC06668978

 MMsINC code: MMs01177156
Type: Neutral
Formula: C18H30N4O2
SMILES:   O1CCN(CC1)CCN(C(=O)C1CCCCC1)Cc1nccn1C
InChI:   InChI=1/C18H30N4O2/c1-20-8-7-19-17(20)15-22(10-9-21-11-13-24-14-12-21)18(23)16-5-3-2-4-6-16/h7-8,16H,2-6,9-15H2,1H3

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Potential Energy
Epot(MMFF94)=89.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -1.79896  SlogP: 2.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781678  Sterimol/B1: 3.48049  Sterimol/B2: 4.15612  Sterimol/B3: 4.80699
  Sterimol/B4: 6.97099  Sterimol/L: 15.2859 
 
 Surface and Volume Properties
  Accessible surface: 584.965  Positive charged surface: 487.615  Negative charged surface: 97.3499  Volume: 341.625
  Hydrophobic surface: 513.132  Hydrophilic surface: 71.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01177157
COMGENEX-ZINC06668978