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COMGENEX-ZINC04630096

 MMsINC code: MMs01152394
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCCC1
InChI:   InChI=1/C24H29N3O3/c28-23(18-8-3-1-4-9-18)26-19-11-12-22(27-13-5-2-6-14-27)21(16-19)24(29)25-17-20-10-7-15-30-20/h1,3-4,8-9,11-12,16,20H,2,5-7,10,13-15,17H2,(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)=151.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.87758  SlogP: 3.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657959  Sterimol/B1: 3.38546  Sterimol/B2: 3.59695  Sterimol/B3: 3.69162
  Sterimol/B4: 11.1096  Sterimol/L: 18.3949 
 
 Surface and Volume Properties
  Accessible surface: 718.813  Positive charged surface: 514.131  Negative charged surface: 204.681  Volume: 403.625
  Hydrophobic surface: 642.486  Hydrophilic surface: 76.327
 
 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.