MMsINC Database Search


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MMsINC code: MMs02631017

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccccc1CC

InChI:

InChI=1/C19H17NO/c1-2-14-7-4-6-10-18(14)20-13-17-16-9-5-3-8-15(16)11-12-19(17)21/h3-13,21H,2H2,1H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0226 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.50124	SlogP: 4.85837	Reactive groups: 0

Topological Properties
Globularity: 0.105563	Sterimol/B1: 2.06458	Sterimol/B2: 3.24182	Sterimol/B3: 5.52058
Sterimol/B4: 6.24975	Sterimol/L: 14.5381

Surface and Volume Properties
Accessible surface: 524.448	Positive charged surface: 299.672	Negative charged surface: 214.419	Volume: 286
Hydrophobic surface: 467.02	Hydrophilic surface: 57.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.