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PUBCHEM-ZINC06357758

 MMsINC code: MMs03684102
Type: Neutral
Formula: C26H31N3O2
SMILES:   O=C1N(C(C(CC)C)C(=O)N(CC)CC)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H31N3O2/c1-5-17(4)23(26(31)28(6-2)7-3)29-24(19-13-8-9-14-20(19)25(29)30)21-16-27-22-15-11-10-12-18(21)22/h8-17,23-24,27H,5-7H2,1-4H3/t17-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.57219  SlogP: 5.0917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228087  Sterimol/B1: 3.14634  Sterimol/B2: 3.75281  Sterimol/B3: 5.93663
  Sterimol/B4: 8.44174  Sterimol/L: 14.677 
 
 Surface and Volume Properties
  Accessible surface: 671.753  Positive charged surface: 411.226  Negative charged surface: 256.71  Volume: 425.5
  Hydrophobic surface: 536.602  Hydrophilic surface: 135.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.