MMsINC Database Search


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MMsINC code: MMs01056051

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

OC(=O)c1[nH]c2c(ccc(c2)C)c1CNCc1ccc(cc1)CC

InChI:

InChI=1/C20H22N2O2/c1-3-14-5-7-15(8-6-14)11-21-12-17-16-9-4-13(2)10-18(16)22-19(17)20(23)24/h4-10,21-22H,3,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7644 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.76856	SlogP: 4.55949	Reactive groups: 0

Topological Properties
Globularity: 0.0704532	Sterimol/B1: 3.248	Sterimol/B2: 4.18698	Sterimol/B3: 4.41871
Sterimol/B4: 7.57154	Sterimol/L: 18.0622

Surface and Volume Properties
Accessible surface: 614.315	Positive charged surface: 386.221	Negative charged surface: 223.366	Volume: 325.75
Hydrophobic surface: 458.678	Hydrophilic surface: 155.637

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.