MMsINC Database Search


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MMsINC code: MMs00093327

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O1C2C(CC1)C(Nc1c2cccc1)c1ccccc1

InChI:

InChI=1/C17H17NO/c1-2-6-12(7-3-1)16-14-10-11-19-17(14)13-8-4-5-9-15(13)18-16/h1-9,14,16-18H,10-11H2/t14-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1973 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.64122	SlogP: 4.122	Reactive groups: 0

Topological Properties
Globularity: 0.254606	Sterimol/B1: 3.12543	Sterimol/B2: 4.06924	Sterimol/B3: 4.60804
Sterimol/B4: 6.06223	Sterimol/L: 11.3745

Surface and Volume Properties
Accessible surface: 459.789	Positive charged surface: 307.633	Negative charged surface: 152.157	Volume: 254.625
Hydrophobic surface: 428.045	Hydrophilic surface: 31.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.