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MMsINC code: MMs02611092

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

OC(=O)CC1(CCCC1)CC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H24N2O3/c22-17(11-19(12-18(23)24)8-3-4-9-19)20-10-7-14-13-21-16-6-2-1-5-15(14)16/h1-2,5-6,13,21H,3-4,7-12H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3228 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.80267	SlogP: 3.25177	Reactive groups: 0

Topological Properties
Globularity: 0.0564711	Sterimol/B1: 2.6359	Sterimol/B2: 3.43728	Sterimol/B3: 3.50379
Sterimol/B4: 7.67042	Sterimol/L: 16.4831

Surface and Volume Properties
Accessible surface: 605.272	Positive charged surface: 404.027	Negative charged surface: 196.25	Volume: 324.5
Hydrophobic surface: 445.654	Hydrophilic surface: 159.618

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs02611093
PEAKDALE-ZINC01498879