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ASINEX-ZINC00255083

 MMsINC code: MMs00100418
Type: Neutral
Formula: C14H21N3
SMILES:   n1c2c(n(CCN(CC)CC)c1C)cccc2
InChI:   InChI=1/C14H21N3/c1-4-16(5-2)10-11-17-12(3)15-13-8-6-7-9-14(13)17/h6-9H,4-5,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -2.24319  SlogP: 2.95292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843005  Sterimol/B1: 2.45201  Sterimol/B2: 4.35628  Sterimol/B3: 4.81194
  Sterimol/B4: 5.35415  Sterimol/L: 13.6761 
 
 Surface and Volume Properties
  Accessible surface: 488.802  Positive charged surface: 333.248  Negative charged surface: 155.554  Volume: 254.5
  Hydrophobic surface: 418.169  Hydrophilic surface: 70.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00100419
ASINEX-ZINC00255083