MMsINC Database Search


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MMsINC code: MMs01307019

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O(C)c1cc2cc(n(c2cc1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4874 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.75642	SlogP: 3.94752	Reactive groups: 0

Topological Properties
Globularity: 0.0669121	Sterimol/B1: 2.3952	Sterimol/B2: 3.11191	Sterimol/B3: 3.67069
Sterimol/B4: 7.02047	Sterimol/L: 14.126

Surface and Volume Properties
Accessible surface: 472.288	Positive charged surface: 294.225	Negative charged surface: 172.499	Volume: 247.875
Hydrophobic surface: 456.993	Hydrophilic surface: 15.295

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.