MMsINC Database Search


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MMsINC code: MMs03077044

Type: Neutral
Formula: C₂₂H₁₈N₆

SMILES:

n1c(N)c2cc(cnc2nc1N)CN1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C22H18N6/c23-20-17-11-14(12-25-21(17)27-22(24)26-20)13-28-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)28/h1-12H,13H2,(H4,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.673 kcal/mol

Physical Properties
Molecular Weight: 366.428 g/mol	logS: -6.58905	SlogP: 4.2777	Reactive groups: 0

Topological Properties
Globularity: 0.140088	Sterimol/B1: 4.00956	Sterimol/B2: 4.11979	Sterimol/B3: 5.07122
Sterimol/B4: 6.26869	Sterimol/L: 16.9781

Surface and Volume Properties
Accessible surface: 588.247	Positive charged surface: 385.769	Negative charged surface: 199.4	Volume: 347
Hydrophobic surface: 387.994	Hydrophilic surface: 200.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.