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PUBCHEM-ZINC02406675

 MMsINC code: MMs02887293
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(CCC)c1ccc(cc1OC)Cn1c2c(c3nc4c(nc13)cccc4)cccc2C
InChI:   InChI=1/C26H25N3O2/c1-4-14-31-22-13-12-18(15-23(22)30-3)16-29-25-17(2)8-7-9-19(25)24-26(29)28-21-11-6-5-10-20(21)27-24/h5-13,15H,4,14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.9512  SlogP: 6.15822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105836  Sterimol/B1: 2.41614  Sterimol/B2: 5.56773  Sterimol/B3: 5.74174
  Sterimol/B4: 7.61997  Sterimol/L: 17.6119 
 
 Surface and Volume Properties
  Accessible surface: 683.884  Positive charged surface: 443.647  Negative charged surface: 235.085  Volume: 407.5
  Hydrophobic surface: 603.034  Hydrophilic surface: 80.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.