MMsINC Database Search


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MMsINC code: MMs00289360

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NCCN(C)C)C

InChI:

InChI=1/C20H22N4O2/c1-23(2)13-12-21-19(25)15-10-8-14(9-11-15)18-16-6-4-5-7-17(16)20(26)24(3)22-18/h4-11H,12-13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.301 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.89738	SlogP: 1.816	Reactive groups: 0

Topological Properties
Globularity: 0.022738	Sterimol/B1: 2.35822	Sterimol/B2: 2.56657	Sterimol/B3: 4.03881
Sterimol/B4: 8.39416	Sterimol/L: 19.1672

Surface and Volume Properties
Accessible surface: 638.668	Positive charged surface: 460.347	Negative charged surface: 178.321	Volume: 343.5
Hydrophobic surface: 539.935	Hydrophilic surface: 98.733

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

MMs00289361
ASINEX-ZINC03644955