MMsINC Database Search


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MMsINC code: MMs00583676

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CCc2c1cccc2)C(CC)c1ccccc1

InChI:

InChI=1/C18H19NO/c1-2-16(14-8-4-3-5-9-14)18(20)19-13-12-15-10-6-7-11-17(15)19/h3-11,16H,2,12-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.02 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.21121	SlogP: 3.76947	Reactive groups: 0

Topological Properties
Globularity: 0.128274	Sterimol/B1: 2.25201	Sterimol/B2: 2.45119	Sterimol/B3: 5.50988
Sterimol/B4: 6.89336	Sterimol/L: 14.429

Surface and Volume Properties
Accessible surface: 513.5	Positive charged surface: 316.89	Negative charged surface: 196.61	Volume: 276.625
Hydrophobic surface: 475.666	Hydrophilic surface: 37.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.