MMsINC Database Search


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MMsINC code: MMs00584713

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N1CCc2c1cccc2)CCc1ccccc1

InChI:

InChI=1/C17H17NO/c19-17(11-10-14-6-2-1-3-7-14)18-13-12-15-8-4-5-9-16(15)18/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8661 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.37614	SlogP: 3.20844	Reactive groups: 0

Topological Properties
Globularity: 0.0728848	Sterimol/B1: 3.61689	Sterimol/B2: 3.62287	Sterimol/B3: 4.27796
Sterimol/B4: 5.63066	Sterimol/L: 14.1794

Surface and Volume Properties
Accessible surface: 496.807	Positive charged surface: 304.728	Negative charged surface: 192.079	Volume: 261.5
Hydrophobic surface: 463.222	Hydrophilic surface: 33.585

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.