MMsINC Database Search


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MMsINC code: MMs00295786

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O(C)c1c2NC(C3C(C=CC3)c2ccc1)c1ccccc1

InChI:

InChI=1/C19H19NO/c1-21-17-12-6-11-16-14-9-5-10-15(14)18(20-19(16)17)13-7-3-2-4-8-13/h2-9,11-12,14-15,18,20H,10H2,1H3/t14-,15+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.471 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -3.67096	SlogP: 4.6172	Reactive groups: 0

Topological Properties
Globularity: 0.153944	Sterimol/B1: 2.46364	Sterimol/B2: 3.25361	Sterimol/B3: 4.53606
Sterimol/B4: 8.72037	Sterimol/L: 13.7953

Surface and Volume Properties
Accessible surface: 513.54	Positive charged surface: 338.308	Negative charged surface: 175.232	Volume: 282.75
Hydrophobic surface: 464.522	Hydrophilic surface: 49.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.