MMsINC Database Search


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MMsINC code: MMs00424683

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)C1N(Cc2c(C1)cccc2)CC

InChI:

InChI=1/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5478 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.76325	SlogP: 1.78417	Reactive groups: 0

Topological Properties
Globularity: 0.0811032	Sterimol/B1: 2.2646	Sterimol/B2: 2.53442	Sterimol/B3: 3.67837
Sterimol/B4: 6.70471	Sterimol/L: 11.5595

Surface and Volume Properties
Accessible surface: 408.979	Positive charged surface: 262.568	Negative charged surface: 146.411	Volume: 204.5
Hydrophobic surface: 300.487	Hydrophilic surface: 108.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.