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ASINEX-ZINC04968602

 MMsINC code: MMs00417616
Type: Neutral
Formula: C19H28N4O3
SMILES:   O1CCCC1CNC(=O)c1ccc(NC(=O)CN2CCN(CC2)C)cc1
InChI:   InChI=1/C19H28N4O3/c1-22-8-10-23(11-9-22)14-18(24)21-16-6-4-15(5-7-16)19(25)20-13-17-3-2-12-26-17/h4-7,17H,2-3,8-14H2,1H3,(H,20,25)(H,21,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -2.37274  SlogP: 0.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263911  Sterimol/B1: 2.32403  Sterimol/B2: 2.93857  Sterimol/B3: 4.0457
  Sterimol/B4: 8.59155  Sterimol/L: 19.9642 
 
 Surface and Volume Properties
  Accessible surface: 677.162  Positive charged surface: 543.296  Negative charged surface: 133.866  Volume: 357.125
  Hydrophobic surface: 582.708  Hydrophilic surface: 94.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00417617
ASINEX-ZINC04968602