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ANALYTICONDISCOVERY-ZINC05434176

 MMsINC code: MMs00038076
Type: Neutral
Formula: C21H31N3O2
SMILES:   OCCN(C(=O)CC1CCN(CC1CC)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C21H31N3O2/c1-3-16-14-24(9-8-17(16)12-21(26)23(2)10-11-25)15-18-13-22-20-7-5-4-6-19(18)20/h4-7,13,16-17,22,25H,3,8-12,14-15H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -2.63789  SlogP: 3.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10492  Sterimol/B1: 2.19144  Sterimol/B2: 2.71835  Sterimol/B3: 4.82616
  Sterimol/B4: 10.2337  Sterimol/L: 15.0372 
 
 Surface and Volume Properties
  Accessible surface: 636.243  Positive charged surface: 482.147  Negative charged surface: 151.59  Volume: 370.375
  Hydrophobic surface: 500.826  Hydrophilic surface: 135.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00038077
ANALYTICONDISCOVERY-ZINC05434176