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IBS-ZINC04029438

 MMsINC code: MMs01875948
Type: Ionized
Formula: C24H31N3O+2
SMILES:   O(C)c1ccc(cc1C[NH+]1CCCCC1)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C24H29N3O/c1-28-22-10-9-17(15-18(22)16-27-13-5-2-6-14-27)23-24-20(11-12-25-23)19-7-3-4-8-21(19)26-24/h3-4,7-10,15,23,25-26H,2,5-6,11-14,16H2,1H3/p+2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -4.14717  SlogP: 2.31607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104834  Sterimol/B1: 1.969  Sterimol/B2: 4.59167  Sterimol/B3: 6.86073
  Sterimol/B4: 6.87599  Sterimol/L: 17.9767 
 
 Surface and Volume Properties
  Accessible surface: 671.421  Positive charged surface: 528.723  Negative charged surface: 137.498  Volume: 395.875
  Hydrophobic surface: 601.853  Hydrophilic surface: 69.568
 
 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: 1
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Parent related molecule:


MMs01875947
IBS-ZINC04029438