MMsINC Database Search


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MMsINC code: MMs00843233

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H24N2O2/c1-16-7-9-18(10-8-16)15-22-21(25)19-11-12-20(24)23(19)14-13-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,22,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4378 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.13341	SlogP: 3.11129	Reactive groups: 0

Topological Properties
Globularity: 0.0456705	Sterimol/B1: 2.36029	Sterimol/B2: 4.4444	Sterimol/B3: 4.62657
Sterimol/B4: 8.09898	Sterimol/L: 18.0295

Surface and Volume Properties
Accessible surface: 650.819	Positive charged surface: 400.472	Negative charged surface: 250.346	Volume: 344.75
Hydrophobic surface: 578.018	Hydrophilic surface: 72.801

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.