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COMGENEX-ZINC04872763

 MMsINC code: MMs01164178
Type: Neutral
Formula: C24H32N2O4
SMILES:   O1CCCC1CN(Cc1occc1)C(=O)CN(C(=O)c1ccccc1C)C(CC)C
InChI:   InChI=1/C24H32N2O4/c1-4-19(3)26(24(28)22-12-6-5-9-18(22)2)17-23(27)25(15-20-10-7-13-29-20)16-21-11-8-14-30-21/h5-7,9-10,12-13,19,21H,4,8,11,14-17H2,1-3H3/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -5.0362  SlogP: 4.30292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342196  Sterimol/B1: 3.16303  Sterimol/B2: 4.8629  Sterimol/B3: 5.3334
  Sterimol/B4: 8.97838  Sterimol/L: 12.9799 
 
 Surface and Volume Properties
  Accessible surface: 654.124  Positive charged surface: 441.779  Negative charged surface: 212.345  Volume: 418.5
  Hydrophobic surface: 580.135  Hydrophilic surface: 73.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.