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NCID-ZINC05616145

 MMsINC code: MMs02480784
Type: Neutral
Formula: C29H35N5+2
SMILES:   [NH+]1(CCc2c([nH]c3c2cccc3)C1c1cccnc1)CCC[NH+]1CCN(CC1)c1ccc
cc1
InChI:   InChI=1/C29H33N5/c1-2-9-24(10-3-1)33-20-18-32(19-21-33)15-7-16-34-17-13-26-25-11-4-5-12-27(25)31-28(26)29(34)23-8-6-14-30-22-23/h1-6,8-12,14,22,29,31H,7,13,15-21H2/p+2/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.634 g/mol  logS: -4.31425  SlogP: 1.98397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766452  Sterimol/B1: 3.02242  Sterimol/B2: 5.59109  Sterimol/B3: 5.64271
  Sterimol/B4: 5.81973  Sterimol/L: 22.1946 
 
 Surface and Volume Properties
  Accessible surface: 783.359  Positive charged surface: 568.93  Negative charged surface: 209.245  Volume: 477.875
  Hydrophobic surface: 702.91  Hydrophilic surface: 80.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs02480785
NCID-ZINC05616145