MMsINC Database Search


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MMsINC code: MMs00844827

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1CCCC1CNC(=O)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-18(14-5-2-1-3-6-14)15-8-10-16(11-9-15)19(22)20-13-17-7-4-12-23-17/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7866 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.29884	SlogP: 2.8264	Reactive groups: 0

Topological Properties
Globularity: 0.0216308	Sterimol/B1: 2.47153	Sterimol/B2: 3.01442	Sterimol/B3: 3.03038
Sterimol/B4: 7.91499	Sterimol/L: 17.5668

Surface and Volume Properties
Accessible surface: 578.717	Positive charged surface: 363.275	Negative charged surface: 215.442	Volume: 303.125
Hydrophobic surface: 489.692	Hydrophilic surface: 89.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.