MMsINC Database Search


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MMsINC code: MMs00620534

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1ccccc1CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO/c1-2-14-7-5-6-10-18(14)20-19(21)17-12-11-15-8-3-4-9-16(15)13-17/h3-13H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8908 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.90844	SlogP: 4.65447	Reactive groups: 0

Topological Properties
Globularity: 0.0199882	Sterimol/B1: 2.26734	Sterimol/B2: 2.50292	Sterimol/B3: 3.43505
Sterimol/B4: 7.42712	Sterimol/L: 16.2122

Surface and Volume Properties
Accessible surface: 520.897	Positive charged surface: 283.725	Negative charged surface: 226.815	Volume: 282
Hydrophobic surface: 473.723	Hydrophilic surface: 47.174

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.