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MMsINC code: MMs02536417

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C1N(c2ccccc2)C(=Nc2c1cccc2)N1CCN(CC1)C

InChI:

InChI=1/C19H20N4O/c1-21-11-13-22(14-12-21)19-20-17-10-6-5-9-16(17)18(24)23(19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.336 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.69128	SlogP: 2.5819	Reactive groups: 0

Topological Properties
Globularity: 0.115232	Sterimol/B1: 2.16998	Sterimol/B2: 2.75706	Sterimol/B3: 4.40884
Sterimol/B4: 8.91001	Sterimol/L: 14.602

Surface and Volume Properties
Accessible surface: 552.273	Positive charged surface: 389.56	Negative charged surface: 162.713	Volume: 315
Hydrophobic surface: 504.889	Hydrophilic surface: 47.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02536418
NIH-ZINC05026018