MMsINC Database Search


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MMsINC code: MMs00865945

Type: Tautomer
Formula: C₂₅H₂₀N₄

SMILES:

n1cnc2n(cc(c2c1Nc1ccccc1)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H20N4/c1-18-9-8-14-21(15-18)29-16-22(19-10-4-2-5-11-19)23-24(26-17-27-25(23)29)28-20-12-6-3-7-13-20/h2-17H,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.034 kcal/mol

Physical Properties
Molecular Weight: 376.463 g/mol	logS: -8.36445	SlogP: 6.13952	Reactive groups: 0

Topological Properties
Globularity: 0.0607633	Sterimol/B1: 2.35806	Sterimol/B2: 5.11434	Sterimol/B3: 5.79971
Sterimol/B4: 6.5649	Sterimol/L: 17.6859

Surface and Volume Properties
Accessible surface: 659.252	Positive charged surface: 388.943	Negative charged surface: 265.272	Volume: 378.625
Hydrophobic surface: 601.948	Hydrophilic surface: 57.304

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: 0

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Parent related molecule:

MMs00865944
CHEMDIV-ZINC01447695