MMsINC Database Search


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MMsINC code: MMs00946379

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=CC=N2)c1Nc1ccc(OC)cc1

InChI:

InChI=1/C20H18N4O2/c1-25-16-8-4-14(5-9-16)18-19(24-13-3-12-21-20(24)23-18)22-15-6-10-17(26-2)11-7-15/h3-13,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.39 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -5.49062	SlogP: 4.4975	Reactive groups: 0

Topological Properties
Globularity: 0.100145	Sterimol/B1: 3.37995	Sterimol/B2: 3.86997	Sterimol/B3: 4.56477
Sterimol/B4: 9.09174	Sterimol/L: 14.6366

Surface and Volume Properties
Accessible surface: 604.898	Positive charged surface: 418.01	Negative charged surface: 186.888	Volume: 330
Hydrophobic surface: 497.513	Hydrophilic surface: 107.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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.