MMsINC Database Search


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MMsINC code: MMs00434371

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c2c(cccc2)c(N\N=C\c2ccc(N(C)C)cc2)cc1C

InChI:

InChI=1/C19H20N4/c1-14-12-19(17-6-4-5-7-18(17)21-14)22-20-13-15-8-10-16(11-9-15)23(2)3/h4-13H,1-3H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.985 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -3.83625	SlogP: 4.05522	Reactive groups: 0

Topological Properties
Globularity: 0.00502138	Sterimol/B1: 2.01582	Sterimol/B2: 2.5041	Sterimol/B3: 2.50975
Sterimol/B4: 8.39617	Sterimol/L: 18.4962

Surface and Volume Properties
Accessible surface: 590.361	Positive charged surface: 398.63	Negative charged surface: 186.811	Volume: 315.875
Hydrophobic surface: 539.16	Hydrophilic surface: 51.201

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.