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COMGENEX-ZINC00736881

 MMsINC code: MMs01125868
Type: Neutral
Formula: C25H31N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)c2ccccc2C)ccc1N1CCCCC1
InChI:   InChI=1/C25H31N3O3/c1-18-8-3-4-10-21(18)25(30)27-19-11-12-23(28-13-5-2-6-14-28)22(16-19)24(29)26-17-20-9-7-15-31-20/h3-4,8,10-12,16,20H,2,5-7,9,13-15,17H2,1H3,(H,26,29)(H,27,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.3515  SlogP: 4.14642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683295  Sterimol/B1: 2.50076  Sterimol/B2: 5.1268  Sterimol/B3: 5.89257
  Sterimol/B4: 8.61007  Sterimol/L: 18.3626 
 
 Surface and Volume Properties
  Accessible surface: 741.134  Positive charged surface: 535.368  Negative charged surface: 205.765  Volume: 418.625
  Hydrophobic surface: 673.303  Hydrophilic surface: 67.831
 
 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.