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MMsINC code: MMs02683914

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C14H18N2O3/c1-9-6-7-12(15-8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h6-8,10-11H,2-5H2,1H3,(H,18,19)(H,15,16,17)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6122 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.89218	SlogP: 2.21952	Reactive groups: 0

Topological Properties
Globularity: 0.0483033	Sterimol/B1: 2.79528	Sterimol/B2: 3.67933	Sterimol/B3: 4.72334
Sterimol/B4: 4.97433	Sterimol/L: 15.0375

Surface and Volume Properties
Accessible surface: 496.319	Positive charged surface: 348.342	Negative charged surface: 147.977	Volume: 253.375
Hydrophobic surface: 377.712	Hydrophilic surface: 118.607

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02683915
PUBCHEM-ZINC00441679