MMsINC Database Search


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MMsINC code: MMs02682578

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n12C=CC=Nc1nc(-c1ccc(cc1)C)c2Nc1ccc(cc1)C

InChI:

InChI=1/C20H18N4/c1-14-4-8-16(9-5-14)18-19(22-17-10-6-15(2)7-11-17)24-13-3-12-21-20(24)23-18/h3-13,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.824 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -6.3377	SlogP: 5.09714	Reactive groups: 0

Topological Properties
Globularity: 0.0796459	Sterimol/B1: 3.31286	Sterimol/B2: 3.99876	Sterimol/B3: 4.14501
Sterimol/B4: 8.93968	Sterimol/L: 14.4262

Surface and Volume Properties
Accessible surface: 572.224	Positive charged surface: 348.945	Negative charged surface: 223.279	Volume: 315.25
Hydrophobic surface: 484.212	Hydrophilic surface: 88.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.