MMsINC Database Search


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MMsINC code: MMs00097647

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(Cn1cc(c2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C17H15NO/c1-13-11-18(16-10-6-5-9-15(13)16)12-17(19)14-7-3-2-4-8-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5602 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.82851	SlogP: 4.09902	Reactive groups: 0

Topological Properties
Globularity: 0.0831306	Sterimol/B1: 2.40006	Sterimol/B2: 3.58772	Sterimol/B3: 3.79888
Sterimol/B4: 7.74599	Sterimol/L: 14.6473

Surface and Volume Properties
Accessible surface: 498.933	Positive charged surface: 273.211	Negative charged surface: 219.916	Volume: 259.5
Hydrophobic surface: 461.104	Hydrophilic surface: 37.829

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.