MMsINC Database Search


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MMsINC code: MMs00063807

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C20H22N2O2/c1-3-15-7-9-18(10-8-15)22-13-16(12-19(22)23)20(24)21-17-6-4-5-14(2)11-17/h4-11,16H,3,12-13H2,1-2H3,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7915 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.72771	SlogP: 3.54899	Reactive groups: 0

Topological Properties
Globularity: 0.0210427	Sterimol/B1: 2.93887	Sterimol/B2: 3.70733	Sterimol/B3: 4.2209
Sterimol/B4: 5.08858	Sterimol/L: 20.5067

Surface and Volume Properties
Accessible surface: 608.024	Positive charged surface: 386.454	Negative charged surface: 221.57	Volume: 326.875
Hydrophobic surface: 513.575	Hydrophilic surface: 94.449

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.