MMsINC Database Search


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MMsINC code: MMs00125037

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

Oc1ccc2c(cccc2)c1CNc1ccc(cc1)C

InChI:

InChI=1/C18H17NO/c1-13-6-9-15(10-7-13)19-12-17-16-5-3-2-4-14(16)8-11-18(17)20/h2-11,19-20H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2118 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.93909	SlogP: 4.73232	Reactive groups: 0

Topological Properties
Globularity: 0.0674485	Sterimol/B1: 3.4961	Sterimol/B2: 3.90248	Sterimol/B3: 4.68948
Sterimol/B4: 5.35249	Sterimol/L: 15.4421

Surface and Volume Properties
Accessible surface: 513.072	Positive charged surface: 292.695	Negative charged surface: 212.104	Volume: 273.375
Hydrophobic surface: 457.33	Hydrophilic surface: 55.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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.