MMsINC Database Search


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MMsINC code: MMs01989841

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)CCN1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C14H18N2O3/c17-13(18)6-7-15-8-10-16(11-9-15)14(19)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8422 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.34951	SlogP: 0.9191	Reactive groups: 0

Topological Properties
Globularity: 0.0853407	Sterimol/B1: 2.34932	Sterimol/B2: 3.32802	Sterimol/B3: 3.69537
Sterimol/B4: 6.47143	Sterimol/L: 14.9353

Surface and Volume Properties
Accessible surface: 493.974	Positive charged surface: 332.996	Negative charged surface: 160.978	Volume: 252.875
Hydrophobic surface: 359.412	Hydrophilic surface: 134.562

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.