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MMsINC code: MMs01257167

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C18H21N3O4/c22-15(19-12-7-3-1-2-4-8-12)11-21-17(23)14-10-6-5-9-13(14)16(20-21)18(24)25/h5-6,9-10,12H,1-4,7-8,11H2,(H,19,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.067 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.24023	SlogP: 1.7701	Reactive groups: 0

Topological Properties
Globularity: 0.09187	Sterimol/B1: 2.86818	Sterimol/B2: 3.96797	Sterimol/B3: 5.42678
Sterimol/B4: 6.63304	Sterimol/L: 16.6643

Surface and Volume Properties
Accessible surface: 587.597	Positive charged surface: 387.774	Negative charged surface: 199.823	Volume: 320.375
Hydrophobic surface: 411.482	Hydrophilic surface: 176.115

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01257168
ENAMINE-ZINC02623742