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COMGENEX-ZINC06723175

 MMsINC code: MMs01193856
Type: Neutral
Formula: C23H39N5O3
SMILES:   O1CCCC1CN(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H39N5O3/c1-16(2)24-21(29)25-18-10-11-20(27(6)7)17(13-18)14-28(15-19-9-8-12-31-19)22(30)26-23(3,4)5/h10-11,13,16,19H,8-9,12,14-15H2,1-7H3,(H,26,30)(H2,24,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.597 g/mol  logS: -3.56803  SlogP: 4.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772058  Sterimol/B1: 3.77008  Sterimol/B2: 4.09297  Sterimol/B3: 5.70396
  Sterimol/B4: 8.08374  Sterimol/L: 18.723 
 
 Surface and Volume Properties
  Accessible surface: 733.103  Positive charged surface: 569.762  Negative charged surface: 163.342  Volume: 445.625
  Hydrophobic surface: 566.841  Hydrophilic surface: 166.262
 
 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.