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CHEMDIV-ZINC06808306

 MMsINC code: MMs01035806
Type: Ionized
Formula: C22H30N5O4+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)C(=O)Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1
InChI:   InChI=1/C22H29N5O4/c28-20(23-8-4-9-26-11-13-31-14-12-26)21(29)24-16-6-7-18-17(15-16)22(30)27-10-3-1-2-5-19(27)25-18/h6-7,15H,1-5,8-14H2,(H,23,28)(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.513 g/mol  logS: -3.46294  SlogP: 0.1063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368985  Sterimol/B1: 2.36832  Sterimol/B2: 3.81657  Sterimol/B3: 4.4817
  Sterimol/B4: 6.77295  Sterimol/L: 22.5919 
 
 Surface and Volume Properties
  Accessible surface: 735.352  Positive charged surface: 565.495  Negative charged surface: 169.857  Volume: 410.875
  Hydrophobic surface: 553.087  Hydrophilic surface: 182.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01035805
CHEMDIV-ZINC06808306