MMsINC Database Search


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MMsINC code: MMs02192220

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C16H15NO/c1-17-15-6-4-3-5-13(15)11-16(17)12-7-9-14(18-2)10-8-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7698 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -4.01435	SlogP: 4.2131	Reactive groups: 0

Topological Properties
Globularity: 0.0132252	Sterimol/B1: 1.98257	Sterimol/B2: 2.3831	Sterimol/B3: 2.79014
Sterimol/B4: 6.68582	Sterimol/L: 15.9513

Surface and Volume Properties
Accessible surface: 468.35	Positive charged surface: 297.597	Negative charged surface: 165.342	Volume: 245.75
Hydrophobic surface: 451.9	Hydrophilic surface: 16.45

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.