MMsINC Database Search


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MMsINC code: MMs01621703

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O=C(Nc1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C15H15NO/c1-11-7-6-10-14(12(11)2)15(17)16-13-8-4-3-5-9-13/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1975 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -4.30271	SlogP: 3.55574	Reactive groups: 0

Topological Properties
Globularity: 0.0311786	Sterimol/B1: 2.52139	Sterimol/B2: 2.97227	Sterimol/B3: 2.98083
Sterimol/B4: 5.70156	Sterimol/L: 14.6989

Surface and Volume Properties
Accessible surface: 457.811	Positive charged surface: 263.691	Negative charged surface: 194.121	Volume: 233.625
Hydrophobic surface: 432.31	Hydrophilic surface: 25.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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.