MMsINC Database Search


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MMsINC code: MMs03254354

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

Oc1c2nc(ccc2ccc1)C(C)C

InChI:

InChI=1/C12H13NO/c1-8(2)10-7-6-9-4-3-5-11(14)12(9)13-10/h3-8,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9592 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.3284	SlogP: 3.0638	Reactive groups: 0

Topological Properties
Globularity: 0.0739014	Sterimol/B1: 2.0952	Sterimol/B2: 3.55843	Sterimol/B3: 4.52719
Sterimol/B4: 5.27788	Sterimol/L: 12.1783

Surface and Volume Properties
Accessible surface: 404.069	Positive charged surface: 252.542	Negative charged surface: 145.597	Volume: 192.75
Hydrophobic surface: 302.59	Hydrophilic surface: 101.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.