MMsINC Database Search


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MMsINC code: MMs03264182

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

Oc1c2cc(ccc2nc2c1cccc2)C(C)(C)C

InChI:

InChI=1/C17H17NO/c1-17(2,3)11-8-9-15-13(10-11)16(19)12-6-4-5-7-14(12)18-15/h4-10H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4091 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -5.47773	SlogP: 4.3911	Reactive groups: 0

Topological Properties
Globularity: 0.0469439	Sterimol/B1: 3.56676	Sterimol/B2: 3.67871	Sterimol/B3: 3.69253
Sterimol/B4: 5.20758	Sterimol/L: 14.6577

Surface and Volume Properties
Accessible surface: 484.287	Positive charged surface: 288.784	Negative charged surface: 184.118	Volume: 258.125
Hydrophobic surface: 364.13	Hydrophilic surface: 120.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.