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PUBCHEM-ZINC06579200

 MMsINC code: MMs03806444
Type: Neutral
Formula: C28H31N3O
SMILES:   O=C(N1CC(C(C1)CN1CCC(CC1)c1ccccc1)c1ccccc1)c1cccnc1
InChI:   InChI=1/C28H31N3O/c32-28(25-12-7-15-29-18-25)31-20-26(27(21-31)24-10-5-2-6-11-24)19-30-16-13-23(14-17-30)22-8-3-1-4-9-22/h1-12,15,18,23,26-27H,13-14,16-17,19-21H2/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.576 g/mol  logS: -4.25018  SlogP: 4.817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980406  Sterimol/B1: 3.42197  Sterimol/B2: 5.09034  Sterimol/B3: 6.39068
  Sterimol/B4: 8.66608  Sterimol/L: 16.4621 
 
 Surface and Volume Properties
  Accessible surface: 722.565  Positive charged surface: 494.263  Negative charged surface: 228.301  Volume: 436.75
  Hydrophobic surface: 668.693  Hydrophilic surface: 53.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03806445
PUBCHEM-ZINC06579200