MMsINC Database Search


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MMsINC code: MMs02354048

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-12,18H,1,13-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3349 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.23933	SlogP: 3.9539	Reactive groups: 0

Topological Properties
Globularity: 0.0955401	Sterimol/B1: 3.73264	Sterimol/B2: 3.76917	Sterimol/B3: 4.89397
Sterimol/B4: 6.55408	Sterimol/L: 14.9156

Surface and Volume Properties
Accessible surface: 574.122	Positive charged surface: 331.562	Negative charged surface: 242.56	Volume: 321.375
Hydrophobic surface: 480.761	Hydrophilic surface: 93.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02354049
NCID-ZINC01731174