MMsINC Database Search


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MMsINC code: MMs02629757

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

OCc1ccccc1CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H17NO/c20-13-16-8-2-1-7-15(16)12-19-18-11-5-9-14-6-3-4-10-17(14)18/h1-11,19-20H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8749 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.59814	SlogP: 4.477	Reactive groups: 0

Topological Properties
Globularity: 0.1535	Sterimol/B1: 2.95633	Sterimol/B2: 4.01291	Sterimol/B3: 5.35431
Sterimol/B4: 7.01971	Sterimol/L: 14.5185

Surface and Volume Properties
Accessible surface: 508.684	Positive charged surface: 290.257	Negative charged surface: 207.356	Volume: 271.125
Hydrophobic surface: 447.593	Hydrophilic surface: 61.091

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.