MMsINC Database Search


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MMsINC code: MMs01334113

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)C1CCCN(C1)C(=O)c1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C19H21NO3/c1-2-23-19(22)15-9-6-12-20(13-15)18(21)17-11-5-8-14-7-3-4-10-16(14)17/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8693 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.34714	SlogP: 3.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0747172	Sterimol/B1: 2.78912	Sterimol/B2: 3.25351	Sterimol/B3: 4.39094
Sterimol/B4: 6.71778	Sterimol/L: 16.4426

Surface and Volume Properties
Accessible surface: 567.505	Positive charged surface: 365.983	Negative charged surface: 192.888	Volume: 307.75
Hydrophobic surface: 486.426	Hydrophilic surface: 81.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.