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COMGENEX-ZINC04573182

 MMsINC code: MMs01148110
Type: Neutral
Formula: C24H37N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCCCC)ccc1N1CCC(CC1)C
InChI:   InChI=1/C24H37N3O3/c1-3-4-5-8-23(28)26-19-9-10-22(27-13-11-18(2)12-14-27)21(16-19)24(29)25-17-20-7-6-15-30-20/h9-10,16,18,20H,3-8,11-15,17H2,1-2H3,(H,25,29)(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.578 g/mol  logS: -5.37969  SlogP: 4.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454921  Sterimol/B1: 3.27085  Sterimol/B2: 4.20035  Sterimol/B3: 4.3541
  Sterimol/B4: 10.0306  Sterimol/L: 21.0077 
 
 Surface and Volume Properties
  Accessible surface: 777.776  Positive charged surface: 621.123  Negative charged surface: 156.653  Volume: 429.5
  Hydrophobic surface: 653.14  Hydrophilic surface: 124.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.