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COMGENEX-ZINC04420445

 MMsINC code: MMs01137997
Type: Neutral
Formula: C23H35N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCCC)ccc1N1CCC(CC1)C
InChI:   InChI=1/C23H35N3O3/c1-3-4-7-22(27)25-18-8-9-21(26-12-10-17(2)11-13-26)20(15-18)23(28)24-16-19-6-5-14-29-19/h8-9,15,17,19H,3-7,10-14,16H2,1-2H3,(H,24,28)(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -4.86447  SlogP: 3.9604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539458  Sterimol/B1: 2.80078  Sterimol/B2: 4.17402  Sterimol/B3: 4.62111
  Sterimol/B4: 10.0861  Sterimol/L: 19.8569 
 
 Surface and Volume Properties
  Accessible surface: 746.994  Positive charged surface: 591.107  Negative charged surface: 155.887  Volume: 414.375
  Hydrophobic surface: 620.478  Hydrophilic surface: 126.516
 
 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.