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IFLAB-ZINC04272263

 MMsINC code: MMs02033048
Type: Neutral
Formula: C23H32N4O4
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C23H32N4O4/c1-3-25(4-2)11-7-10-24-23(30)22(29)19-16-27(20-9-6-5-8-18(19)20)17-21(28)26-12-14-31-15-13-26/h5-6,8-9,16H,3-4,7,10-15,17H2,1-2H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -3.15841  SlogP: 1.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340226  Sterimol/B1: 3.18451  Sterimol/B2: 4.32682  Sterimol/B3: 6.53792
  Sterimol/B4: 6.71841  Sterimol/L: 20.0584 
 
 Surface and Volume Properties
  Accessible surface: 769.299  Positive charged surface: 559.634  Negative charged surface: 203.284  Volume: 426.125
  Hydrophobic surface: 602.784  Hydrophilic surface: 166.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02033049
IFLAB-ZINC04272263