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COMGENEX-ZINC00746779

 MMsINC code: MMs01127185
Type: Neutral
Formula: C22H25N3O2
SMILES:   O=C(Nc1cc(C(=O)NC2CC2)c(N2CCCC2)cc1)c1ccccc1C
InChI:   InChI=1/C22H25N3O2/c1-15-6-2-3-7-18(15)21(26)24-17-10-11-20(25-12-4-5-13-25)19(14-17)22(27)23-16-8-9-16/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13H2,1H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.00709  SlogP: 3.73972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523563  Sterimol/B1: 2.53061  Sterimol/B2: 4.40967  Sterimol/B3: 6.13816
  Sterimol/B4: 6.14237  Sterimol/L: 17.3385 
 
 Surface and Volume Properties
  Accessible surface: 656.325  Positive charged surface: 439.95  Negative charged surface: 216.375  Volume: 365.375
  Hydrophobic surface: 543.321  Hydrophilic surface: 113.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.