MMsINC Database Search


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MMsINC code: MMs03788823

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1ccccc1C(N1CC(CCC1)C(O)=O)c1ncccc1

InChI:

InChI=1/C19H22N2O3/c1-24-17-10-3-2-8-15(17)18(16-9-4-5-11-20-16)21-12-6-7-14(13-21)19(22)23/h2-5,8-11,14,18H,6-7,12-13H2,1H3,(H,22,23)/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3077 kcal/mol

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

Topological Properties
Globularity: 0.172292	Sterimol/B1: 2.30311	Sterimol/B2: 4.99626	Sterimol/B3: 5.98266
Sterimol/B4: 6.37339	Sterimol/L: 14.2646

Surface and Volume Properties
Accessible surface: 564.01	Positive charged surface: 398.885	Negative charged surface: 165.124	Volume: 320.375
Hydrophobic surface: 469.84	Hydrophilic surface: 94.17

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.