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MMsINC code: MMs01525594

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC1CCCCCCC1

InChI:

InChI=1/C19H23N3O4/c23-16(20-13-8-4-2-1-3-5-9-13)12-22-18(24)15-11-7-6-10-14(15)17(21-22)19(25)26/h6-7,10-11,13H,1-5,8-9,12H2,(H,20,23)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.358 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.75545	SlogP: 2.1602	Reactive groups: 0

Topological Properties
Globularity: 0.101678	Sterimol/B1: 2.97086	Sterimol/B2: 3.75399	Sterimol/B3: 5.40153
Sterimol/B4: 6.92782	Sterimol/L: 16.0599

Surface and Volume Properties
Accessible surface: 605.471	Positive charged surface: 396.215	Negative charged surface: 209.256	Volume: 334
Hydrophobic surface: 430.623	Hydrophilic surface: 174.848

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

MMs01525595
ENAMINE-ZINC03618741