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COMGENEX-ZINC00749745

 MMsINC code: MMs01127587
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(NC1CC1)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCCCC1
InChI:   InChI=1/C26H27N3O2/c30-25(22-10-6-8-18-7-2-3-9-21(18)22)28-20-13-14-24(29-15-4-1-5-16-29)23(17-20)26(31)27-19-11-12-19/h2-3,6-10,13-14,17,19H,1,4-5,11-12,15-16H2,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.61282  SlogP: 4.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641393  Sterimol/B1: 2.72879  Sterimol/B2: 5.2903  Sterimol/B3: 6.16398
  Sterimol/B4: 6.20028  Sterimol/L: 18.9096 
 
 Surface and Volume Properties
  Accessible surface: 718.68  Positive charged surface: 461.829  Negative charged surface: 245.712  Volume: 413.75
  Hydrophobic surface: 615.538  Hydrophilic surface: 103.142
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.