MMsINC Database Search


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MMsINC code: MMs00830084

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

OC(=O)C1CCCCC1C(=O)NCc1cccnc1

InChI:

InChI=1/C14H18N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h3-4,7-8,11-12H,1-2,5-6,9H2,(H,16,17)(H,18,19)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8843 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.36449	SlogP: 1.8552	Reactive groups: 0

Topological Properties
Globularity: 0.0875552	Sterimol/B1: 3.07857	Sterimol/B2: 3.68195	Sterimol/B3: 3.75392
Sterimol/B4: 5.69237	Sterimol/L: 14.1795

Surface and Volume Properties
Accessible surface: 484.824	Positive charged surface: 350.052	Negative charged surface: 134.773	Volume: 251.25
Hydrophobic surface: 360.63	Hydrophilic surface: 124.194

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

MMs00830085
CHEMDIV-ZINC00053310