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PUBCHEM-ZINC00722100

 MMsINC code: MMs02733184
Type: Ionized
Formula: C24H29N4O+
SMILES:   Oc1c(cccc1\C=N\c1nc2c(n1CC[NH+]1CCCCC1)cccc2)CC=C
InChI:   InChI=1/C24H28N4O/c1-2-9-19-10-8-11-20(23(19)29)18-25-24-26-21-12-4-5-13-22(21)28(24)17-16-27-14-6-3-7-15-27/h2,4-5,8,10-13,18,29H,1,3,6-7,9,14-17H2/p+1/b25-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -5.64893  SlogP: 3.55617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808011  Sterimol/B1: 2.53369  Sterimol/B2: 5.35828  Sterimol/B3: 5.98298
  Sterimol/B4: 7.66088  Sterimol/L: 17.4125 
 
 Surface and Volume Properties
  Accessible surface: 677.911  Positive charged surface: 471.109  Negative charged surface: 206.802  Volume: 402.875
  Hydrophobic surface: 571.301  Hydrophilic surface: 106.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02733183
PUBCHEM-ZINC00722100