MMsINC Database Search


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MMsINC code: MMs02634319

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC(C)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H23NO/c1-14(15-8-6-5-7-9-15)20-18(21)16-10-12-17(13-11-16)19(2,3)4/h5-14H,1-4H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3141 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.6457	SlogP: 4.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0579356	Sterimol/B1: 2.3149	Sterimol/B2: 2.4862	Sterimol/B3: 5.0103
Sterimol/B4: 6.53952	Sterimol/L: 16.3758

Surface and Volume Properties
Accessible surface: 564.815	Positive charged surface: 333.438	Negative charged surface: 231.376	Volume: 305.5
Hydrophobic surface: 459.081	Hydrophilic surface: 105.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.