MMsINC Database Search


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MMsINC code: MMs02359928

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NC(C)C)C1C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-13(2)20-19(21)18-16(14-9-5-3-6-10-14)17(18)15-11-7-4-8-12-15/h3-13,16-18H,1-2H3,(H,20,21)/t16-,17+,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5105 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -3.73071	SlogP: 3.7084	Reactive groups: 0

Topological Properties
Globularity: 0.110099	Sterimol/B1: 3.8503	Sterimol/B2: 3.87396	Sterimol/B3: 4.10479
Sterimol/B4: 6.41547	Sterimol/L: 14.1301

Surface and Volume Properties
Accessible surface: 538.663	Positive charged surface: 342.471	Negative charged surface: 196.192	Volume: 296.75
Hydrophobic surface: 463.597	Hydrophilic surface: 75.066

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