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MMsINC code: MMs03328488

Type: Neutral
Formula: C₁₉H₂₄N₄O₄

SMILES:

O1CCN(CC1)CC\N=C(\C)/C=1C(=O)NC(=O)N(C=1O)c1ccc(cc1)C

InChI:

InChI=1/C19H24N4O4/c1-13-3-5-15(6-4-13)23-18(25)16(17(24)21-19(23)26)14(2)20-7-8-22-9-11-27-12-10-22/h3-6,25H,7-12H2,1-2H3,(H,21,24,26)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7456 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -3.20057	SlogP: 1.61392	Reactive groups: 0

Topological Properties
Globularity: 0.0539175	Sterimol/B1: 2.43865	Sterimol/B2: 3.13502	Sterimol/B3: 4.77371
Sterimol/B4: 7.23326	Sterimol/L: 19.9702

Surface and Volume Properties
Accessible surface: 642.989	Positive charged surface: 455.992	Negative charged surface: 186.997	Volume: 351.625
Hydrophobic surface: 486.822	Hydrophilic surface: 156.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs03328490
PUBCHEM-ZINC05625996