MMsINC Database Search


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MMsINC code: MMs00064950

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-14-8-10-18(11-9-14)22-13-17(12-19(22)23)20(24)21-15(2)16-6-4-3-5-7-16/h3-11,15,17H,12-13H2,1-2H3,(H,21,24)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0538 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.00982	SlogP: 3.32082	Reactive groups: 0

Topological Properties
Globularity: 0.0417006	Sterimol/B1: 3.01889	Sterimol/B2: 3.31686	Sterimol/B3: 4.50846
Sterimol/B4: 4.81437	Sterimol/L: 19.4735

Surface and Volume Properties
Accessible surface: 602.871	Positive charged surface: 358.459	Negative charged surface: 244.412	Volume: 326.625
Hydrophobic surface: 516.727	Hydrophilic surface: 86.144

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

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.