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PUBCHEM-ZINC03736379

 MMsINC code: MMs03063867
Type: Neutral
Formula: C25H22N2O3
SMILES:   O1c2cc(ccc2OC1)C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H22N2O3/c1-2-4-16(5-3-1)14-28-18-7-8-21-20(13-18)19-10-11-26-24(25(19)27-21)17-6-9-22-23(12-17)30-15-29-22/h1-9,12-13,24,26-27H,10-11,14-15H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.29335  SlogP: 5.07257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048355  Sterimol/B1: 3.81164  Sterimol/B2: 4.04673  Sterimol/B3: 5.02169
  Sterimol/B4: 6.11697  Sterimol/L: 21.3465 
 
 Surface and Volume Properties
  Accessible surface: 686.863  Positive charged surface: 448.084  Negative charged surface: 233.098  Volume: 382.75
  Hydrophobic surface: 587.488  Hydrophilic surface: 99.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03063868
PUBCHEM-ZINC03736379