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ASINEX-ZINC04895592

 MMsINC code: MMs00397866
Type: Neutral
Formula: C24H35N3O4
SMILES:   O1CCCC1CN(C(C(=O)NC(C)(C)C)c1ccccc1)C(=O)C(=O)NC1CCCC1
InChI:   InChI=1/C24H35N3O4/c1-24(2,3)26-21(28)20(17-10-5-4-6-11-17)27(16-19-14-9-15-31-19)23(30)22(29)25-18-12-7-8-13-18/h4-6,10-11,18-20H,7-9,12-16H2,1-3H3,(H,25,29)(H,26,28)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.561 g/mol  logS: -4.40273  SlogP: 2.8043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797858  Sterimol/B1: 2.91411  Sterimol/B2: 4.91082  Sterimol/B3: 5.36067
  Sterimol/B4: 8.46629  Sterimol/L: 17.6576 
 
 Surface and Volume Properties
  Accessible surface: 707.627  Positive charged surface: 518.211  Negative charged surface: 189.416  Volume: 431.125
  Hydrophobic surface: 605.888  Hydrophilic surface: 101.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.