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ENAMINE-ZINC03323428

 MMsINC code: MMs01371549
Type: Neutral
Formula: C23H28N4O4
SMILES:   O(CC)c1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC(CC2)C(=O)N)cc1
InChI:   InChI=1/C23H28N4O4/c1-2-31-18-9-7-17(8-10-18)25-23(30)19-5-3-4-6-20(19)26-21(28)15-27-13-11-16(12-14-27)22(24)29/h3-10,16H,2,11-15H2,1H3,(H2,24,29)(H,25,30)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -4.41986  SlogP: 2.4734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184133  Sterimol/B1: 2.45158  Sterimol/B2: 2.96408  Sterimol/B3: 3.35497
  Sterimol/B4: 11.4672  Sterimol/L: 21.5723 
 
 Surface and Volume Properties
  Accessible surface: 741.28  Positive charged surface: 509.826  Negative charged surface: 231.454  Volume: 407
  Hydrophobic surface: 552.389  Hydrophilic surface: 188.891
 
 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


MMs01371550
ENAMINE-ZINC03323428