MMsINC Database Search


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MMsINC code: MMs03107859

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1cnc(NCc2ccccc2)cc1-c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H20N4/c1-23(2)17-10-8-16(9-11-17)18-12-19(22-14-21-18)20-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7674 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -4.48595	SlogP: 4.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0306414	Sterimol/B1: 3.61712	Sterimol/B2: 3.61768	Sterimol/B3: 4.15334
Sterimol/B4: 6.73139	Sterimol/L: 18.7182

Surface and Volume Properties
Accessible surface: 597.007	Positive charged surface: 410.197	Negative charged surface: 181.499	Volume: 315.125
Hydrophobic surface: 497.145	Hydrophilic surface: 99.862

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.