MMsINC Database Search


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MMsINC code: MMs02297213

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1n(-c2ccccc2)c(\N=C\c2ccc(N(C)C)cc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.14 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.01559	SlogP: 3.99732	Reactive groups: 0

Topological Properties
Globularity: 0.0169994	Sterimol/B1: 2.30912	Sterimol/B2: 2.76035	Sterimol/B3: 2.78745
Sterimol/B4: 10.0065	Sterimol/L: 16.2446

Surface and Volume Properties
Accessible surface: 593.031	Positive charged surface: 387.119	Negative charged surface: 205.912	Volume: 319
Hydrophobic surface: 564.373	Hydrophilic surface: 28.658

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.