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PUBCHEM-ZINC00642657

 MMsINC code: MMs02718842
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O(CC)c1ccc(-n2nc3c(C(=NN(CC[NH+]4CCCCC4)C3=O)C)c2C)cc1
InChI:   InChI=1/C22H29N5O2/c1-4-29-19-10-8-18(9-11-19)27-17(3)20-16(2)23-26(22(28)21(20)24-27)15-14-25-12-6-5-7-13-25/h8-11H,4-7,12-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -3.71828  SlogP: 1.82802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215901  Sterimol/B1: 2.68803  Sterimol/B2: 3.26926  Sterimol/B3: 3.40678
  Sterimol/B4: 7.77907  Sterimol/L: 23.1767 
 
 Surface and Volume Properties
  Accessible surface: 720.293  Positive charged surface: 513.875  Negative charged surface: 206.418  Volume: 400.625
  Hydrophobic surface: 592.963  Hydrophilic surface: 127.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02718841
PUBCHEM-ZINC00642657