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IBS-ZINC02295038

 MMsINC code: MMs01826056
Type: Neutral
Formula: C19H28N4O3
SMILES:   O(C(C)C)c1ccc(cc1)CC=1C(=O)NC(=NC=1O)NCCCN(C)C
InChI:   InChI=1/C19H28N4O3/c1-13(2)26-15-8-6-14(7-9-15)12-16-17(24)21-19(22-18(16)25)20-10-5-11-23(3)4/h6-9,13H,5,10-12H2,1-4H3,(H3,20,21,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.77488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -3.11453  SlogP: 1.81297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055373  Sterimol/B1: 3.81591  Sterimol/B2: 4.3572  Sterimol/B3: 4.77459
  Sterimol/B4: 5.94952  Sterimol/L: 20.7278 
 
 Surface and Volume Properties
  Accessible surface: 682.012  Positive charged surface: 538.797  Negative charged surface: 143.215  Volume: 363.25
  Hydrophobic surface: 487.144  Hydrophilic surface: 194.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01826057
IBS-ZINC02295038