MMsINC Database Search


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MMsINC code: MMs01221854

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1c2c(cc1C(=O)N1CCN(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.408 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.8379	SlogP: 3.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0454899	Sterimol/B1: 2.4604	Sterimol/B2: 2.7787	Sterimol/B3: 3.91043
Sterimol/B4: 8.15437	Sterimol/L: 16.4531

Surface and Volume Properties
Accessible surface: 585.2	Positive charged surface: 379.818	Negative charged surface: 199.993	Volume: 316.125
Hydrophobic surface: 541.362	Hydrophilic surface: 43.838

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

MMs01221855
ENAMINE-ZINC00000995