MMsINC Database Search


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MMsINC code: MMs00109502

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(CNc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H17NO/c1-14-9-11-16(12-10-14)19(21)13-20-18-8-4-6-15-5-2-3-7-17(15)18/h2-12,20H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8277 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.63239	SlogP: 4.44302	Reactive groups: 0

Topological Properties
Globularity: 0.00428099	Sterimol/B1: 2.38064	Sterimol/B2: 2.51265	Sterimol/B3: 4.71766
Sterimol/B4: 5.06846	Sterimol/L: 17.464

Surface and Volume Properties
Accessible surface: 539.058	Positive charged surface: 289.196	Negative charged surface: 239.176	Volume: 285.125
Hydrophobic surface: 495.606	Hydrophilic surface: 43.452

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

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.