MMsINC Database Search


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MMsINC code: MMs03039800

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(N)(C(OCC)=O)C1CC1

InChI:

InChI=1/C19H23NO3/c1-3-22-17-12-11-16(14-7-5-6-8-15(14)17)19(20,13-9-10-13)18(21)23-4-2/h5-8,11-13H,3-4,9-10,20H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.649 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.66936	SlogP: 3.6771	Reactive groups: 0

Topological Properties
Globularity: 0.0745969	Sterimol/B1: 2.91477	Sterimol/B2: 4.64541	Sterimol/B3: 4.85032
Sterimol/B4: 6.38209	Sterimol/L: 16.2194

Surface and Volume Properties
Accessible surface: 566.566	Positive charged surface: 375.752	Negative charged surface: 183.746	Volume: 315.5
Hydrophobic surface: 428.203	Hydrophilic surface: 138.363

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.