MMsINC Database Search


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MMsINC code: MMs00821923

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

Oc1ccc(cc1)\C=N\Nc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C22H18N4O/c1-15-6-10-17(11-7-15)21-24-20-5-3-2-4-19(20)22(25-21)26-23-14-16-8-12-18(27)13-9-16/h2-14,27H,1H3,(H,24,25,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4643 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.86534	SlogP: 4.75682	Reactive groups: 0

Topological Properties
Globularity: 0.00340463	Sterimol/B1: 2.03603	Sterimol/B2: 2.17199	Sterimol/B3: 2.51109
Sterimol/B4: 13.0458	Sterimol/L: 15.5986

Surface and Volume Properties
Accessible surface: 643.249	Positive charged surface: 360.822	Negative charged surface: 271.807	Volume: 345.875
Hydrophobic surface: 520.597	Hydrophilic surface: 122.652

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.