MMsINC Database Search


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MMsINC code: MMs03241998

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

OC(C(n1c2c(cccc2)cc1)n1nnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C22H18N4O/c27-21(17-9-2-1-3-10-17)22(25-15-14-16-8-4-6-12-19(16)25)26-20-13-7-5-11-18(20)23-24-26/h1-15,21-22,27H/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1558 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.47501	SlogP: 4.3575	Reactive groups: 0

Topological Properties
Globularity: 0.265646	Sterimol/B1: 2.39414	Sterimol/B2: 3.97638	Sterimol/B3: 5.0987
Sterimol/B4: 8.12153	Sterimol/L: 14.6002

Surface and Volume Properties
Accessible surface: 583.362	Positive charged surface: 297.583	Negative charged surface: 282.063	Volume: 345.875
Hydrophobic surface: 497.738	Hydrophilic surface: 85.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.