MMsINC Database Search


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MMsINC code: MMs02159508

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC(=O)c1ccc(cc1)CN1CCN(CC1)C

InChI:

InChI=1/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0549 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -1.27246	SlogP: 1.3986	Reactive groups: 0

Topological Properties
Globularity: 0.0936938	Sterimol/B1: 2.49532	Sterimol/B2: 2.83143	Sterimol/B3: 4.14451
Sterimol/B4: 5.51343	Sterimol/L: 14.8253

Surface and Volume Properties
Accessible surface: 461.446	Positive charged surface: 353.414	Negative charged surface: 108.033	Volume: 236.75
Hydrophobic surface: 353.943	Hydrophilic surface: 107.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.