MMsINC Database Search


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MMsINC code: MMs01230884

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(cc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-13-4-6-18(7-5-13)22-12-16(11-19(22)23)20(24)21-17-9-14(2)8-15(3)10-17/h4-10,16H,11-12H2,1-3H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3746 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.68641	SlogP: 3.60346	Reactive groups: 0

Topological Properties
Globularity: 0.0606311	Sterimol/B1: 3.39999	Sterimol/B2: 3.51101	Sterimol/B3: 4.34046
Sterimol/B4: 7.22533	Sterimol/L: 17.945

Surface and Volume Properties
Accessible surface: 604.643	Positive charged surface: 377.724	Negative charged surface: 226.92	Volume: 326.75
Hydrophobic surface: 540.262	Hydrophilic surface: 64.381

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.