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ASINEX-ZINC04373523

 MMsINC code: MMs00327905
Type: Neutral
Formula: C23H34N4O3
SMILES:   O=C(NC1CCN(CC1)C(=O)NC1CCCCC1)C(NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C23H34N4O3/c1-17(28)24-21(16-18-8-4-2-5-9-18)22(29)25-20-12-14-27(15-13-20)23(30)26-19-10-6-3-7-11-19/h2,4-5,8-9,19-21H,3,6-7,10-16H2,1H3,(H,24,28)(H,25,29)(H,26,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -3.70373  SlogP: 2.35667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636888  Sterimol/B1: 2.41854  Sterimol/B2: 2.53792  Sterimol/B3: 6.42932
  Sterimol/B4: 7.97079  Sterimol/L: 20.8915 
 
 Surface and Volume Properties
  Accessible surface: 729.284  Positive charged surface: 523.543  Negative charged surface: 205.741  Volume: 418.125
  Hydrophobic surface: 632.427  Hydrophilic surface: 96.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.