MMsINC Database Search


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MMsINC code: MMs02354269

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(N(C(=O)C1CCCC(=O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-15(23)9-8-14-18-19(24)21(16-10-4-2-5-11-16)22(20(18)25)17-12-6-3-7-13-17/h2-7,10-13,18H,8-9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2118 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.01283	SlogP: 3.3569	Reactive groups: 1

Topological Properties
Globularity: 0.0738606	Sterimol/B1: 3.03481	Sterimol/B2: 4.59161	Sterimol/B3: 5.62718
Sterimol/B4: 5.78694	Sterimol/L: 16.6219

Surface and Volume Properties
Accessible surface: 593.111	Positive charged surface: 353.644	Negative charged surface: 239.467	Volume: 325.875
Hydrophobic surface: 497.684	Hydrophilic surface: 95.427

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

MMs02354270
NCID-ZINC01731380