MMsINC Database Search


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MMsINC code: MMs00296928

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

OC(c1ccc(cc1)C)(c1ccccc1)c1n(C)c(nc1)CC

InChI:

InChI=1/C20H22N2O/c1-4-19-21-14-18(22(19)3)20(23,16-8-6-5-7-9-16)17-12-10-15(2)11-13-17/h5-14,23H,4H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4093 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.01083	SlogP: 4.24579	Reactive groups: 0

Topological Properties
Globularity: 0.1859	Sterimol/B1: 2.93306	Sterimol/B2: 3.1744	Sterimol/B3: 5.19143
Sterimol/B4: 8.0866	Sterimol/L: 15.019

Surface and Volume Properties
Accessible surface: 558.313	Positive charged surface: 377.594	Negative charged surface: 180.719	Volume: 319.25
Hydrophobic surface: 497.159	Hydrophilic surface: 61.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.