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COMGENEX-ZINC06711277

 MMsINC code: MMs01191334
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CC(N(C(=O)Cc2ccccc2)C12CC(CCC2)C)C(=O)NCc1ncccc1
InChI:   InChI=1/C24H29N3O3/c1-18-8-7-12-24(15-18)27(22(28)14-19-9-3-2-4-10-19)21(17-30-24)23(29)26-16-20-11-5-6-13-25-20/h2-6,9-11,13,18,21H,7-8,12,14-17H2,1H3,(H,26,29)/t18-,21+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.65554  SlogP: 3.34067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110991  Sterimol/B1: 2.32326  Sterimol/B2: 2.35892  Sterimol/B3: 6.09125
  Sterimol/B4: 10.9736  Sterimol/L: 16.9372 
 
 Surface and Volume Properties
  Accessible surface: 711.548  Positive charged surface: 484.669  Negative charged surface: 226.879  Volume: 402.125
  Hydrophobic surface: 622.376  Hydrophilic surface: 89.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.