MMsINC Database Search


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MMsINC code: MMs02814624

Type: Neutral
Formula: C₂₂H₁₉N₇

SMILES:

n1c(N)c2nc(N(Cc3c4c(c5c(c3)cccc5)cccc4)C)cnc2nc1N

InChI:

InChI=1/C22H19N7/c1-29(18-11-25-21-19(26-18)20(23)27-22(24)28-21)12-14-10-13-6-2-3-7-15(13)17-9-5-4-8-16(14)17/h2-11H,12H2,1H3,(H4,23,24,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.211 kcal/mol

Physical Properties
Molecular Weight: 381.443 g/mol	logS: -6.94109	SlogP: 3.7934	Reactive groups: 0

Topological Properties
Globularity: 0.101536	Sterimol/B1: 2.16317	Sterimol/B2: 3.41646	Sterimol/B3: 3.94712
Sterimol/B4: 10.2183	Sterimol/L: 16.2721

Surface and Volume Properties
Accessible surface: 604.162	Positive charged surface: 386.214	Negative charged surface: 196.927	Volume: 359.5
Hydrophobic surface: 385.811	Hydrophilic surface: 218.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.