MMsINC Database Search


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MMsINC code: MMs01039217

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

OC1CCN(C1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C12H16N2O2/c1-9-2-4-10(5-3-9)13-12(16)14-7-6-11(15)8-14/h2-5,11,15H,6-8H2,1H3,(H,13,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9572 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.94419	SlogP: 1.59352	Reactive groups: 0

Topological Properties
Globularity: 0.0318357	Sterimol/B1: 2.95421	Sterimol/B2: 3.01894	Sterimol/B3: 3.15463
Sterimol/B4: 4.22013	Sterimol/L: 15.0433

Surface and Volume Properties
Accessible surface: 458.782	Positive charged surface: 319.14	Negative charged surface: 139.643	Volume: 220.875
Hydrophobic surface: 365.378	Hydrophilic surface: 93.404

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