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MMsINC code: MMs01971346

Type: Ionized
Formula: C₁₈H₂₁N₂O₃-

SMILES:

O=C([O-])C1CCC(CC1)CNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H22N2O3/c21-17(9-14-11-19-16-4-2-1-3-15(14)16)20-10-12-5-7-13(8-6-12)18(22)23/h1-4,11-13,19H,5-10H2,(H,20,21)(H,22,23)/p-1/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3674 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -2.9274	SlogP: 1.38287	Reactive groups: 0

Topological Properties
Globularity: 0.109688	Sterimol/B1: 2.76332	Sterimol/B2: 3.06363	Sterimol/B3: 4.45244
Sterimol/B4: 8.13549	Sterimol/L: 14.6957

Surface and Volume Properties
Accessible surface: 568.854	Positive charged surface: 351.01	Negative charged surface: 213.741	Volume: 306.375
Hydrophobic surface: 402.173	Hydrophilic surface: 166.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs01971345
IBS-ZINC06760728