MMsINC Database Search


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MMsINC code: MMs00968792

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-15-7-9-16(10-8-15)12-21-19(23)14-22-13-18(11-20(22)24)17-5-3-2-4-6-17/h2-10,18H,11-14H2,1H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5882 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.8062	SlogP: 2.89372	Reactive groups: 0

Topological Properties
Globularity: 0.0448153	Sterimol/B1: 2.92721	Sterimol/B2: 3.90378	Sterimol/B3: 4.02662
Sterimol/B4: 5.22836	Sterimol/L: 19.722

Surface and Volume Properties
Accessible surface: 621.471	Positive charged surface: 390.855	Negative charged surface: 230.616	Volume: 325.875
Hydrophobic surface: 528.268	Hydrophilic surface: 93.203

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.