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MMsINC code: MMs02611093

Type: Ionized
Formula: C₁₉H₂₃N₂O₃-

SMILES:

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

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3026 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.06312	SlogP: 1.91707	Reactive groups: 0

Topological Properties
Globularity: 0.0480225	Sterimol/B1: 2.53218	Sterimol/B2: 3.37131	Sterimol/B3: 3.3778
Sterimol/B4: 7.51699	Sterimol/L: 16.9933

Surface and Volume Properties
Accessible surface: 579.303	Positive charged surface: 369.033	Negative charged surface: 205.802	Volume: 323
Hydrophobic surface: 440.739	Hydrophilic surface: 138.564

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:

MMs02611092
PEAKDALE-ZINC01498879