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ASINEX-ZINC00257558

 MMsINC code: MMs00101018
Type: Neutral
Formula: C14H25N3
SMILES:   n1(cccc1CN1CCN(CC1)C(CC)C)C
InChI:   InChI=1/C14H25N3/c1-4-13(2)17-10-8-16(9-11-17)12-14-6-5-7-15(14)3/h5-7,13H,4,8-12H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.375 g/mol  logS: -0.6494  SlogP: 2.5668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13891  Sterimol/B1: 2.90328  Sterimol/B2: 3.00855  Sterimol/B3: 4.39865
  Sterimol/B4: 5.13322  Sterimol/L: 14.0817 
 
 Surface and Volume Properties
  Accessible surface: 493.969  Positive charged surface: 386.086  Negative charged surface: 107.883  Volume: 263
  Hydrophobic surface: 420.441  Hydrophilic surface: 73.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00101019
ASINEX-ZINC00257558