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NIH-ZINC04103494

 MMsINC code: MMs02532020
Type: Neutral
Formula: C25H34N4O4
SMILES:   O1CCOc2c1cc1C=C(CN(CCN3CCCC3)C(=O)NC3CCCCC3)C(=O)Nc1c2
InChI:   InChI=1/C25H34N4O4/c30-24-19(14-18-15-22-23(16-21(18)27-24)33-13-12-32-22)17-29(11-10-28-8-4-5-9-28)25(31)26-20-6-2-1-3-7-20/h14-16,20H,1-13,17H2,(H,26,31)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.571 g/mol  logS: -4.30359  SlogP: 3.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071911  Sterimol/B1: 2.89879  Sterimol/B2: 5.29706  Sterimol/B3: 5.5048
  Sterimol/B4: 8.57844  Sterimol/L: 19.1279 
 
 Surface and Volume Properties
  Accessible surface: 754.188  Positive charged surface: 594.106  Negative charged surface: 160.083  Volume: 444.875
  Hydrophobic surface: 649.483  Hydrophilic surface: 104.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs02532021
NIH-ZINC04103494