MMsINC Database Search


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MMsINC code: MMs00932390

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

OC1C2N(Cc3ccccc3)C(=O)C(C1)CC2

InChI:

InChI=1/C14H17NO2/c16-13-8-11-6-7-12(13)15(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9413 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -1.88195	SlogP: 1.8248	Reactive groups: 0

Topological Properties
Globularity: 0.22326	Sterimol/B1: 3.39805	Sterimol/B2: 3.72433	Sterimol/B3: 3.86454
Sterimol/B4: 4.48224	Sterimol/L: 12.2709

Surface and Volume Properties
Accessible surface: 431.029	Positive charged surface: 289.904	Negative charged surface: 141.125	Volume: 230.875
Hydrophobic surface: 352.194	Hydrophilic surface: 78.835

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

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.