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ASINEX-ZINC04968653

 MMsINC code: MMs00417710
Type: Neutral
Formula: C14H27N3O
SMILES:   O=C(N1CCC(CC1)C)C(N1CCN(CC1)C)C
InChI:   InChI=1/C14H27N3O/c1-12-4-6-17(7-5-12)14(18)13(2)16-10-8-15(3)9-11-16/h12-13H,4-11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.39 g/mol  logS: -1.19832  SlogP: 0.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784702  Sterimol/B1: 2.52156  Sterimol/B2: 3.35441  Sterimol/B3: 4.17336
  Sterimol/B4: 4.79334  Sterimol/L: 16.0144 
 
 Surface and Volume Properties
  Accessible surface: 501.81  Positive charged surface: 430.357  Negative charged surface: 71.4531  Volume: 274.875
  Hydrophobic surface: 435.522  Hydrophilic surface: 66.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00417711
ASINEX-ZINC04968653