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CHEMBRIDGE-ZINC03683551

 MMsINC code: MMs00754337
Type: Neutral
Formula: C13H25N3O
SMILES:   O=C(N1CCN(CC1)C1CCN(CC1)CC)C
InChI:   InChI=1/C13H25N3O/c1-3-14-6-4-13(5-7-14)16-10-8-15(9-11-16)12(2)17/h13H,3-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.363 g/mol  logS: -0.48869  SlogP: 0.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465176  Sterimol/B1: 2.72143  Sterimol/B2: 3.46151  Sterimol/B3: 3.46899
  Sterimol/B4: 4.43883  Sterimol/L: 16.2167 
 
 Surface and Volume Properties
  Accessible surface: 482.331  Positive charged surface: 395.648  Negative charged surface: 86.6824  Volume: 256.5
  Hydrophobic surface: 418.184  Hydrophilic surface: 64.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00754338
CHEMBRIDGE-ZINC03683551