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MMsINC code: MMs01679998

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)NCC(N(C)C)c1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O2/c1-23(2)19(15-8-4-3-5-9-15)14-22-21(25)18-12-16-10-6-7-11-17(16)13-20(18)24/h3-13,19,24H,14H2,1-2H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.489 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.71273	SlogP: 3.6736	Reactive groups: 0

Topological Properties
Globularity: 0.0521821	Sterimol/B1: 2.32677	Sterimol/B2: 4.05812	Sterimol/B3: 5.53972
Sterimol/B4: 5.88576	Sterimol/L: 18.2608

Surface and Volume Properties
Accessible surface: 608.863	Positive charged surface: 389.222	Negative charged surface: 208.598	Volume: 337.5
Hydrophobic surface: 533.316	Hydrophilic surface: 75.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01679999
ENAMINE-ZINC06588985