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IBS-ZINC02265357

MMsINC code: MMs01818758

Type: Ionized
Formula: C23H28N5O+
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C23H27N5O/c1-17-5-6-20-18(14-17)19-15-28(9-7-21(19)25-20)23(29)16-26-10-12-27(13-11-26)22-4-2-3-8-24-22/h2-6,8,14,25H,7,9-13,15-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -3.32284  SlogP: 1.42749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305194  Sterimol/B1: 2.17296  Sterimol/B2: 3.32502  Sterimol/B3: 4.24333
  Sterimol/B4: 7.94508  Sterimol/L: 22.0301 
 
 Surface and Volume Properties
  Accessible surface: 695.327  Positive charged surface: 517.068  Negative charged surface: 172.977  Volume: 395.875
  Hydrophobic surface: 593.36  Hydrophilic surface: 101.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01818757
IBS-ZINC02265357