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NCID-ZINC05713742

 MMsINC code: MMs02488629
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C)c1cc(N2C(=O)C3C(c4[nH]c5c(c4C(C3)CC(C)(C)C)cccc5)C2=O)cc
c1
InChI:   InChI=1/C26H28N2O3/c1-26(2,3)14-15-12-19-22(23-21(15)18-10-5-6-11-20(18)27-23)25(30)28(24(19)29)16-8-7-9-17(13-16)31-4/h5-11,13,15,19,22,27H,12,14H2,1-4H3/t15-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -6.93248  SlogP: 5.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107914  Sterimol/B1: 2.46006  Sterimol/B2: 3.86505  Sterimol/B3: 4.79589
  Sterimol/B4: 10.2035  Sterimol/L: 16.4018 
 
 Surface and Volume Properties
  Accessible surface: 671.157  Positive charged surface: 422.049  Negative charged surface: 244.546  Volume: 401.125
  Hydrophobic surface: 537.044  Hydrophilic surface: 134.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.