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ASINEX-ZINC02497388

 MMsINC code: MMs00273562
Type: Neutral
Formula: C14H25N3
SMILES:   n1ccn(c1)CCCNC1CCC(CC1)CC
InChI:   InChI=1/C14H25N3/c1-2-13-4-6-14(7-5-13)16-8-3-10-17-11-9-15-12-17/h9,11-14,16H,2-8,10H2,1H3/t13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.375 g/mol  logS: -2.3534  SlogP: 3.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406027  Sterimol/B1: 2.35123  Sterimol/B2: 3.10491  Sterimol/B3: 3.36674
  Sterimol/B4: 5.37723  Sterimol/L: 17.6052 
 
 Surface and Volume Properties
  Accessible surface: 516.13  Positive charged surface: 423.199  Negative charged surface: 92.9304  Volume: 264.25
  Hydrophobic surface: 442.006  Hydrophilic surface: 74.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00273563
ASINEX-ZINC02497388


MMs00273564
ASINEX-ZINC02497388