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MMsINC code: MMs02268702

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccccc1)C(C)C

InChI:

InChI=1/C21H22N2O2/c1-13(2)25-21(24)18-12-16-15-10-6-7-11-17(15)22-20(16)19(23-18)14-8-4-3-5-9-14/h3-11,13,18-19,22-23H,12H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0658 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.58256	SlogP: 3.81867	Reactive groups: 0

Topological Properties
Globularity: 0.104952	Sterimol/B1: 2.52582	Sterimol/B2: 3.19476	Sterimol/B3: 4.95799
Sterimol/B4: 9.08977	Sterimol/L: 15.6054

Surface and Volume Properties
Accessible surface: 603.001	Positive charged surface: 367.779	Negative charged surface: 229.142	Volume: 333.125
Hydrophobic surface: 499.467	Hydrophilic surface: 103.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02268703
NCID-ZINC01620518