MMsINC Database Search


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MMsINC code: MMs02099037

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(n1nc(-n2cccc2)c2c1nc(cc2C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H18N4O/c1-13-6-8-16(9-7-13)20(25)24-18-17(14(2)12-15(3)21-18)19(22-24)23-10-4-5-11-23/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.576 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -5.42932	SlogP: 3.83576	Reactive groups: 0

Topological Properties
Globularity: 0.0164635	Sterimol/B1: 2.65962	Sterimol/B2: 2.721	Sterimol/B3: 6.4133
Sterimol/B4: 6.74638	Sterimol/L: 15.2796

Surface and Volume Properties
Accessible surface: 585.84	Positive charged surface: 326.987	Negative charged surface: 253.553	Volume: 323.125
Hydrophobic surface: 503.526	Hydrophilic surface: 82.314

Pharmacophoric Properties
Hydrogen bond donors: 0	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.