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MMsINC code: MMs01834793

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(N1CCN(CC1)CCNC(=O)c1ncccc1)c1ccccc1

InChI:

InChI=1/C19H22N4O2/c24-18(17-8-4-5-9-20-17)21-10-11-22-12-14-23(15-13-22)19(25)16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.94 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.307	SlogP: 1.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0507791	Sterimol/B1: 2.44071	Sterimol/B2: 3.37939	Sterimol/B3: 4.08202
Sterimol/B4: 7.45585	Sterimol/L: 18.8935

Surface and Volume Properties
Accessible surface: 620.819	Positive charged surface: 426.954	Negative charged surface: 193.865	Volume: 333.875
Hydrophobic surface: 522.375	Hydrophilic surface: 98.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01834794
IBS-ZINC02332224