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ASINEX-ZINC04541065

 MMsINC code: MMs00351000
Type: Neutral
Formula: C20H28N4O5
SMILES:   O(C)c1cc2c(NC(=O)C(C(=O)NCCCN3CCN(CC3)C)=C2O)cc1OC
InChI:   InChI=1/C20H28N4O5/c1-23-7-9-24(10-8-23)6-4-5-21-19(26)17-18(25)13-11-15(28-2)16(29-3)12-14(13)22-20(17)27/h11-12H,4-10H2,1-3H3,(H,21,26)(H2,22,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.467 g/mol  logS: -2.31858  SlogP: 0.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470639  Sterimol/B1: 2.9336  Sterimol/B2: 4.17041  Sterimol/B3: 5.40205
  Sterimol/B4: 7.0489  Sterimol/L: 21.7641 
 
 Surface and Volume Properties
  Accessible surface: 708.185  Positive charged surface: 586.021  Negative charged surface: 122.164  Volume: 380.625
  Hydrophobic surface: 547.334  Hydrophilic surface: 160.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00351001
ASINEX-ZINC04541065