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NCID-ZINC05887634

 MMsINC code: MMs02510111
Type: Neutral
Formula: C26H24N2O3
SMILES:   Oc1ccccc1C1N(Cc2ccccc2)C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C26H24N2O3/c1-31-26(30)22-15-20-18-11-5-7-13-21(18)27-24(20)25(19-12-6-8-14-23(19)29)28(22)16-17-9-3-2-4-10-17/h2-14,22,25,27,29H,15-16H2,1H3/t22-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.46504  SlogP: 4.92467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266109  Sterimol/B1: 2.225  Sterimol/B2: 4.04268  Sterimol/B3: 6.48391
  Sterimol/B4: 10.5861  Sterimol/L: 14.3471 
 
 Surface and Volume Properties
  Accessible surface: 649.188  Positive charged surface: 388.159  Negative charged surface: 255.581  Volume: 396
  Hydrophobic surface: 584.644  Hydrophilic surface: 64.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02510112
NCID-ZINC05887634