MMsINC Database Search


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MMsINC code: MMs03074056

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1ncccc1

InChI:

InChI=1/C19H22N2O3/c1-24-16-9-7-14(8-10-16)18(17-6-2-3-11-20-17)21-12-4-5-15(13-21)19(22)23/h2-3,6-11,15,18H,4-5,12-13H2,1H3,(H,22,23)/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5218 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.27409	SlogP: 3.0717	Reactive groups: 0

Topological Properties
Globularity: 0.150757	Sterimol/B1: 3.03959	Sterimol/B2: 3.85945	Sterimol/B3: 5.21656
Sterimol/B4: 8.16384	Sterimol/L: 16.0821

Surface and Volume Properties
Accessible surface: 576.159	Positive charged surface: 412.185	Negative charged surface: 163.973	Volume: 320.375
Hydrophobic surface: 475.12	Hydrophilic surface: 101.039

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.