MMsINC Database Search


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MMsINC code: MMs00884912

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC(CNC(CC)C(O)=O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O3/c1-2-16(19(23)24)20-11-13(22)12-21-17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,13,16,20,22H,2,11-12H2,1H3,(H,23,24)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.915 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.50469	SlogP: 2.8746	Reactive groups: 0

Topological Properties
Globularity: 0.0483471	Sterimol/B1: 2.50561	Sterimol/B2: 3.98523	Sterimol/B3: 4.22235
Sterimol/B4: 7.91057	Sterimol/L: 14.9727

Surface and Volume Properties
Accessible surface: 591.003	Positive charged surface: 347.558	Negative charged surface: 231.812	Volume: 323.25
Hydrophobic surface: 450.649	Hydrophilic surface: 140.354

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.