MMsINC Database Search


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MMsINC code: MMs02124557

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-15(17-10-6-3-7-11-17)21-20(24)18-12-13-19(23)22(18)14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,21,24)/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4035 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.92523	SlogP: 3.4169	Reactive groups: 0

Topological Properties
Globularity: 0.0969082	Sterimol/B1: 2.90981	Sterimol/B2: 3.05772	Sterimol/B3: 4.74434
Sterimol/B4: 7.27442	Sterimol/L: 16.6349

Surface and Volume Properties
Accessible surface: 591.493	Positive charged surface: 346.287	Negative charged surface: 245.206	Volume: 326.875
Hydrophobic surface: 509.668	Hydrophilic surface: 81.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.