MMsINC Database Search


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MMsINC code: MMs02625431

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(N(C(=O)C1CCC(=O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0913 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.81106	SlogP: 2.9668	Reactive groups: 1

Topological Properties
Globularity: 0.0850287	Sterimol/B1: 3.17614	Sterimol/B2: 4.2059	Sterimol/B3: 5.66588
Sterimol/B4: 5.77084	Sterimol/L: 15.4905

Surface and Volume Properties
Accessible surface: 562.417	Positive charged surface: 327.909	Negative charged surface: 234.508	Volume: 311.875
Hydrophobic surface: 469.779	Hydrophilic surface: 92.638

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

MMs02625432
PUBCHEM-ZINC00001598