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PUBCHEM-ZINC00739528

 MMsINC code: MMs02734939
Type: Neutral
Formula: C26H37N5O2
SMILES:   O=C(NCC)N1CCN(CC1)c1ccc(NC(=O)Nc2c(cccc2C(C)C)C(C)C)cc1
InChI:   InChI=1/C26H37N5O2/c1-6-27-26(33)31-16-14-30(15-17-31)21-12-10-20(11-13-21)28-25(32)29-24-22(18(2)3)8-7-9-23(24)19(4)5/h7-13,18-19H,6,14-17H2,1-5H3,(H,27,33)(H2,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.615 g/mol  logS: -5.94513  SlogP: 5.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588061  Sterimol/B1: 3.61297  Sterimol/B2: 3.87996  Sterimol/B3: 5.22221
  Sterimol/B4: 7.42053  Sterimol/L: 21.573 
 
 Surface and Volume Properties
  Accessible surface: 796.527  Positive charged surface: 577.135  Negative charged surface: 219.392  Volume: 461.125
  Hydrophobic surface: 611.952  Hydrophilic surface: 184.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.