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IBS-ZINC04786035

 MMsINC code: MMs01893439
Type: Neutral
Formula: C27H38N2O2
SMILES:   O1CCC(CC1(C)C)C(CCN(Cc1ccc(N(C)C)cc1)C(=O)C)c1ccccc1
InChI:   InChI=1/C27H38N2O2/c1-21(30)29(20-22-11-13-25(14-12-22)28(4)5)17-15-26(23-9-7-6-8-10-23)24-16-18-31-27(2,3)19-24/h6-14,24,26H,15-20H2,1-5H3/t24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -4.69126  SlogP: 5.7466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16662  Sterimol/B1: 2.33384  Sterimol/B2: 5.92185  Sterimol/B3: 7.13563
  Sterimol/B4: 8.58333  Sterimol/L: 18.0247 
 
 Surface and Volume Properties
  Accessible surface: 744.088  Positive charged surface: 534.474  Negative charged surface: 209.615  Volume: 452.875
  Hydrophobic surface: 662.616  Hydrophilic surface: 81.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.