MMsINC Database Search


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MMsINC code: MMs01436347

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.422 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.70542	SlogP: 3.27827	Reactive groups: 0

Topological Properties
Globularity: 0.05965	Sterimol/B1: 2.28826	Sterimol/B2: 3.19491	Sterimol/B3: 4.37251
Sterimol/B4: 7.36398	Sterimol/L: 16.3548

Surface and Volume Properties
Accessible surface: 564.044	Positive charged surface: 358.195	Negative charged surface: 205.849	Volume: 311.625
Hydrophobic surface: 495.049	Hydrophilic surface: 68.995

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: no related molecules available.