MMsINC Database Search


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MMsINC code: MMs00008495

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O1c2cc(N(C)C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C14H15NO2/c1-15(2)9-6-7-11-10-4-3-5-12(10)14(16)17-13(11)8-9/h6-8H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0584 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.45894	SlogP: 2.6091	Reactive groups: 0

Topological Properties
Globularity: 0.0231828	Sterimol/B1: 2.55956	Sterimol/B2: 2.61198	Sterimol/B3: 2.86412
Sterimol/B4: 6.20982	Sterimol/L: 13.445

Surface and Volume Properties
Accessible surface: 439.193	Positive charged surface: 323.334	Negative charged surface: 115.859	Volume: 227
Hydrophobic surface: 378.623	Hydrophilic surface: 60.57

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.