MMsINC Database Search


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MMsINC code: MMs00835904

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(N1CCc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C16H15NO/c18-16(12-13-6-2-1-3-7-13)17-11-10-14-8-4-5-9-15(14)17/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9043 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.49422	SlogP: 2.81834	Reactive groups: 0

Topological Properties
Globularity: 0.078722	Sterimol/B1: 3.61694	Sterimol/B2: 3.62162	Sterimol/B3: 4.36674
Sterimol/B4: 4.86517	Sterimol/L: 14.5494

Surface and Volume Properties
Accessible surface: 471.44	Positive charged surface: 283.678	Negative charged surface: 187.762	Volume: 242.5
Hydrophobic surface: 442.723	Hydrophilic surface: 28.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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.