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COMGENEX-ZINC00750424

 MMsINC code: MMs01127678
Type: Neutral
Formula: C22H33N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)CCC)ccc1N1CCC(CC1)C
InChI:   InChI=1/C22H33N3O3/c1-3-5-21(26)24-17-7-8-20(25-11-9-16(2)10-12-25)19(14-17)22(27)23-15-18-6-4-13-28-18/h7-8,14,16,18H,3-6,9-13,15H2,1-2H3,(H,23,27)(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.34925  SlogP: 3.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580998  Sterimol/B1: 2.85229  Sterimol/B2: 3.24645  Sterimol/B3: 4.00079
  Sterimol/B4: 11.2069  Sterimol/L: 18.3643 
 
 Surface and Volume Properties
  Accessible surface: 721.03  Positive charged surface: 566.128  Negative charged surface: 154.901  Volume: 396.125
  Hydrophobic surface: 594.03  Hydrophilic surface: 127
 
 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.