MMsINC Database Search


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MMsINC code: MMs01753534

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1C)CCN1CCC(=O)NC1=O

InChI:

InChI=1/C14H18N2O3/c1-10-9-11(3-4-12(10)19-2)5-7-16-8-6-13(17)15-14(16)18/h3-4,9H,5-8H2,1-2H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2065 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -1.95663	SlogP: 1.48799	Reactive groups: 0

Topological Properties
Globularity: 0.032161	Sterimol/B1: 2.23512	Sterimol/B2: 2.89883	Sterimol/B3: 3.1787
Sterimol/B4: 6.59501	Sterimol/L: 16.6174

Surface and Volume Properties
Accessible surface: 503.351	Positive charged surface: 356.89	Negative charged surface: 146.461	Volume: 255.75
Hydrophobic surface: 384.244	Hydrophilic surface: 119.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.