MMsINC Database Search


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MMsINC code: MMs00094414

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H18N2O3/c1-10(17)16-12-6-4-11(5-7-12)14(18)15-9-13-3-2-8-19-13/h4-7,13H,2-3,8-9H2,1H3,(H,15,18)(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.417 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.43548	SlogP: 1.5538	Reactive groups: 0

Topological Properties
Globularity: 0.0199216	Sterimol/B1: 2.58094	Sterimol/B2: 2.92624	Sterimol/B3: 2.93534
Sterimol/B4: 6.22022	Sterimol/L: 17.033

Surface and Volume Properties
Accessible surface: 523.659	Positive charged surface: 355.343	Negative charged surface: 168.316	Volume: 258
Hydrophobic surface: 419.146	Hydrophilic surface: 104.513

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.