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IBS-ZINC02406486

MMsINC code: MMs01853750

Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C23H26N4O/c28-23(17-25-12-14-26(15-13-25)18-6-2-1-3-7-18)27-11-10-22-20(16-27)19-8-4-5-9-21(19)24-22/h1-9,24H,10-17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=169.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -3.82019  SlogP: 3.14117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450173  Sterimol/B1: 3.26419  Sterimol/B2: 3.82511  Sterimol/B3: 4.4897
  Sterimol/B4: 5.88243  Sterimol/L: 20.9019 
 
 Surface and Volume Properties
  Accessible surface: 654.819  Positive charged surface: 451.39  Negative charged surface: 198.311  Volume: 373.875
  Hydrophobic surface: 583.826  Hydrophilic surface: 70.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01853751
IBS-ZINC02406486