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ASINEX-ZINC04909460

 MMsINC code: MMs00403075
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)N1CCCCC1C)c1ccccc1C
InChI:   InChI=1/C21H31N3O2/c1-16-7-3-4-9-19(16)21(26)22-18-10-13-23(14-11-18)15-20(25)24-12-6-5-8-17(24)2/h3-4,7,9,17-18H,5-6,8,10-15H2,1-2H3,(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.60314  SlogP: 2.59022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553917  Sterimol/B1: 2.26508  Sterimol/B2: 3.37065  Sterimol/B3: 5.82036
  Sterimol/B4: 6.26334  Sterimol/L: 20.1536 
 
 Surface and Volume Properties
  Accessible surface: 651.433  Positive charged surface: 484.996  Negative charged surface: 166.437  Volume: 366.25
  Hydrophobic surface: 596.806  Hydrophilic surface: 54.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00403076
ASINEX-ZINC04909460