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COMGENEX-ZINC04763615

 MMsINC code: MMs01158859
Type: Neutral
Formula: C24H32N2O4
SMILES:   O1CCCC1CN(C(=O)c1ccoc1C)CCC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H32N2O4/c1-18(10-11-20-7-4-3-5-8-20)25-23(27)12-14-26(17-21-9-6-15-30-21)24(28)22-13-16-29-19(22)2/h3-5,7-8,13,16,18,21H,6,9-12,14-15,17H2,1-2H3,(H,25,27)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.44492  SlogP: 3.73679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624802  Sterimol/B1: 2.02526  Sterimol/B2: 2.5484  Sterimol/B3: 6.03322
  Sterimol/B4: 8.71524  Sterimol/L: 19.4663 
 
 Surface and Volume Properties
  Accessible surface: 760.2  Positive charged surface: 496.554  Negative charged surface: 263.646  Volume: 422.25
  Hydrophobic surface: 667.44  Hydrophilic surface: 92.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.