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PUBCHEM-ZINC03738923

 MMsINC code: MMs03065557
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(Cc1ccccc1)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C26H26N2O2/c1-17-11-12-22-21(15-17)19-13-14-27-24(25(19)28-22)20-9-6-10-23(29-2)26(20)30-16-18-7-4-3-5-8-18/h3-12,15,24,27-28H,13-14,16H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.86255  SlogP: 5.66089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787177  Sterimol/B1: 3.73606  Sterimol/B2: 4.55302  Sterimol/B3: 5.53119
  Sterimol/B4: 6.96216  Sterimol/L: 18.2306 
 
 Surface and Volume Properties
  Accessible surface: 682.487  Positive charged surface: 456.366  Negative charged surface: 220.981  Volume: 402.5
  Hydrophobic surface: 637.624  Hydrophilic surface: 44.863
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03065558
PUBCHEM-ZINC03738923