MMsINC Database Search


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MMsINC code: MMs03620539

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

o1c2c(nc1-c1ccc(cc1)CC)cc(cc2)C

InChI:

InChI=1/C16H15NO/c1-3-12-5-7-13(8-6-12)16-17-14-10-11(2)4-9-15(14)18-16/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.632 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -6.16361	SlogP: 4.36559	Reactive groups: 0

Topological Properties
Globularity: 0.0176211	Sterimol/B1: 2.03472	Sterimol/B2: 3.4465	Sterimol/B3: 3.45899
Sterimol/B4: 4.52992	Sterimol/L: 16.9552

Surface and Volume Properties
Accessible surface: 498.493	Positive charged surface: 301.124	Negative charged surface: 197.368	Volume: 245.375
Hydrophobic surface: 435.319	Hydrophilic surface: 63.174

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.