MMsINC Database Search


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MMsINC code: MMs00340393

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O=Cc1cc2CCN(c2cc1)C(C)C

InChI:

InChI=1/C12H15NO/c1-9(2)13-6-5-11-7-10(8-14)3-4-12(11)13/h3-4,7-9H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.921 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -2.15669	SlogP: 2.26997	Reactive groups: 1

Topological Properties
Globularity: 0.0808954	Sterimol/B1: 1.969	Sterimol/B2: 2.39619	Sterimol/B3: 3.65512
Sterimol/B4: 6.50771	Sterimol/L: 12.2582

Surface and Volume Properties
Accessible surface: 395.25	Positive charged surface: 270.574	Negative charged surface: 124.675	Volume: 198.375
Hydrophobic surface: 283.562	Hydrophilic surface: 111.688

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.