MMsINC Database Search


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MMsINC code: MMs02696929

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1cccc(C)c1Nc1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H20N4/c1-15-9-11-17(12-10-15)14-25-19-8-4-3-7-18(19)23-21(25)24-20-16(2)6-5-13-22-20/h3-13H,14H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2196 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -5.37606	SlogP: 5.10644	Reactive groups: 0

Topological Properties
Globularity: 0.127945	Sterimol/B1: 2.15434	Sterimol/B2: 2.19513	Sterimol/B3: 5.4819
Sterimol/B4: 10.7305	Sterimol/L: 14.3197

Surface and Volume Properties
Accessible surface: 600.259	Positive charged surface: 369.793	Negative charged surface: 230.466	Volume: 335.5
Hydrophobic surface: 550.544	Hydrophilic surface: 49.715

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.