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PUBCHEM-ZINC03688996

 MMsINC code: MMs03042838
Type: Neutral
Formula: C25H26N2O2
SMILES:   OC(=O)c1c2c([nH]c(-c3c4c(cccc4)c(cc3)C)c2CCCCN)c(cc1)C
InChI:   InChI=1/C25H26N2O2/c1-15-10-12-19(18-8-4-3-7-17(15)18)24-20(9-5-6-14-26)22-21(25(28)29)13-11-16(2)23(22)27-24/h3-4,7-8,10-13,27H,5-6,9,14,26H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.68156  SlogP: 5.58451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232915  Sterimol/B1: 3.33808  Sterimol/B2: 3.75905  Sterimol/B3: 6.5587
  Sterimol/B4: 9.37981  Sterimol/L: 14.7396 
 
 Surface and Volume Properties
  Accessible surface: 663.921  Positive charged surface: 430.631  Negative charged surface: 222.987  Volume: 391.75
  Hydrophobic surface: 512.467  Hydrophilic surface: 151.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.