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MMsINC code: MMs01530997

Type: Tautomer
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1c2c(CC1(C)C)cccc2OCC(O)CNCc1ncccc1

InChI:

InChI=1/C19H24N2O3/c1-19(2)10-14-6-5-8-17(18(14)24-19)23-13-16(22)12-20-11-15-7-3-4-9-21-15/h3-9,16,20,22H,10-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.488 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -2.55101	SlogP: 2.59097	Reactive groups: 0

Topological Properties
Globularity: 0.0438231	Sterimol/B1: 2.4029	Sterimol/B2: 2.71291	Sterimol/B3: 4.5983
Sterimol/B4: 8.09507	Sterimol/L: 18.7676

Surface and Volume Properties
Accessible surface: 641.608	Positive charged surface: 447.129	Negative charged surface: 194.479	Volume: 331.875
Hydrophobic surface: 514.913	Hydrophilic surface: 126.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01530996
ENAMINE-ZINC04058130