MMsINC Database Search


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MMsINC code: MMs00896842

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H24N2O2/c1-15-8-10-17(11-9-15)14-23-19(12-13-20(23)24)21(25)22-16(2)18-6-4-3-5-7-18/h3-11,16,19H,12-14H2,1-2H3,(H,22,25)/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3282 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.39915	SlogP: 3.72532	Reactive groups: 0

Topological Properties
Globularity: 0.0931942	Sterimol/B1: 2.6152	Sterimol/B2: 3.07757	Sterimol/B3: 5.0627
Sterimol/B4: 6.87457	Sterimol/L: 18.1266

Surface and Volume Properties
Accessible surface: 628.116	Positive charged surface: 377.383	Negative charged surface: 250.733	Volume: 347.625
Hydrophobic surface: 547.679	Hydrophilic surface: 80.437

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.