MMsINC Database Search


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MMsINC code: MMs00294298

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)=65.6922 kcal/mol

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

Topological Properties
Globularity: 0.156478	Sterimol/B1: 3.50402	Sterimol/B2: 3.89279	Sterimol/B3: 4.21383
Sterimol/B4: 5.69827	Sterimol/L: 14.1628

Surface and Volume Properties
Accessible surface: 469.913	Positive charged surface: 306.622	Negative charged surface: 163.29	Volume: 254.75
Hydrophobic surface: 443.982	Hydrophilic surface: 25.931

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.