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MMsINC code: MMs03024999

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

Oc1ccc(cc1)CC(NCC(O)c1cc(cc(N)c1)CO)C

InChI:

InChI=1/C18H24N2O3/c1-12(6-13-2-4-17(22)5-3-13)20-10-18(23)15-7-14(11-21)8-16(19)9-15/h2-5,7-9,12,18,20-23H,6,10-11,19H2,1H3/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6308 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.20937	SlogP: 2.08277	Reactive groups: 0

Topological Properties
Globularity: 0.0776289	Sterimol/B1: 2.01757	Sterimol/B2: 2.9495	Sterimol/B3: 4.2162
Sterimol/B4: 8.71866	Sterimol/L: 15.5694

Surface and Volume Properties
Accessible surface: 594.178	Positive charged surface: 404.72	Negative charged surface: 189.458	Volume: 318.625
Hydrophobic surface: 364.468	Hydrophilic surface: 229.71

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03025000
PUBCHEM-ZINC03623387