MMsINC Database Search


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MMsINC code: MMs02627278

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N1CCc2c(C1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H17NO/c1-13-5-4-8-15(11-13)17(19)18-10-9-14-6-2-3-7-16(14)12-18/h2-8,11H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9227 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.85071	SlogP: 3.45989	Reactive groups: 0

Topological Properties
Globularity: 0.146728	Sterimol/B1: 2.35506	Sterimol/B2: 4.69445	Sterimol/B3: 4.90223
Sterimol/B4: 5.37054	Sterimol/L: 13.9111

Surface and Volume Properties
Accessible surface: 484.606	Positive charged surface: 296.411	Negative charged surface: 188.194	Volume: 258.875
Hydrophobic surface: 450.996	Hydrophilic surface: 33.61

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.