MMsINC Database Search


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MMsINC code: MMs00118346

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(Nc1ccccc1CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO/c1-2-14-8-4-6-13-18(14)20-19(21)17-12-7-10-15-9-3-5-11-16(15)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)=94.5521 kcal/mol

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

Topological Properties
Globularity: 0.022193	Sterimol/B1: 2.24521	Sterimol/B2: 2.78802	Sterimol/B3: 3.43291
Sterimol/B4: 7.50959	Sterimol/L: 14.6053

Surface and Volume Properties
Accessible surface: 512.781	Positive charged surface: 285.856	Negative charged surface: 216.07	Volume: 280.375
Hydrophobic surface: 473.38	Hydrophilic surface: 39.401

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.