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MMsINC code: MMs01251776

Type: Tautomer
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1CCN(CC1)CCCNC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C18H22N2O3/c21-17-13-15-5-2-1-4-14(15)12-16(17)18(22)19-6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12-13,21H,3,6-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3469 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.43808	SlogP: 1.9975	Reactive groups: 0

Topological Properties
Globularity: 0.0202066	Sterimol/B1: 2.54735	Sterimol/B2: 2.81754	Sterimol/B3: 3.55537
Sterimol/B4: 7.80062	Sterimol/L: 18.5166

Surface and Volume Properties
Accessible surface: 590.805	Positive charged surface: 419.946	Negative charged surface: 159.788	Volume: 307.625
Hydrophobic surface: 495.362	Hydrophilic surface: 95.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01251775
ENAMINE-ZINC02545273