MMsINC Database Search


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MMsINC code: MMs03233497

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c2c(n(C)c1\N=C\C=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C19H20N4/c1-22(2)16-12-10-15(11-13-16)7-6-14-20-19-21-17-8-4-5-9-18(17)23(19)3/h4-14H,1-3H3/b7-6+,20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.77 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.6583	SlogP: 4.4142	Reactive groups: 0

Topological Properties
Globularity: 0.00379874	Sterimol/B1: 1.969	Sterimol/B2: 2.51722	Sterimol/B3: 2.57075
Sterimol/B4: 7.0515	Sterimol/L: 20.4123

Surface and Volume Properties
Accessible surface: 601.321	Positive charged surface: 421.476	Negative charged surface: 179.845	Volume: 317.625
Hydrophobic surface: 550.752	Hydrophilic surface: 50.569

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.