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NCID-ZINC04821625

 MMsINC code: MMs02409428
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1C2C3C4C(=CC1)CN1C(C5(C3N(C=C2)c2cc(OC)c(OC)cc25)CC1)C4
InChI:   InChI=1/C23H26N2O3/c1-26-18-10-15-16(11-19(18)27-2)25-6-3-17-21-14-9-20-23(15,22(21)25)5-7-24(20)12-13(14)4-8-28-17/h3-4,6,10-11,14,17,20-22H,5,7-9,12H2,1-2H3/t14-,17-,20-,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -3.1551  SlogP: 2.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134353  Sterimol/B1: 2.40763  Sterimol/B2: 3.10321  Sterimol/B3: 4.83908
  Sterimol/B4: 8.61437  Sterimol/L: 14.5646 
 
 Surface and Volume Properties
  Accessible surface: 574.357  Positive charged surface: 471.733  Negative charged surface: 102.624  Volume: 357.75
  Hydrophobic surface: 497.839  Hydrophilic surface: 76.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02409429
NCID-ZINC04821625