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MMsINC code: MMs00463917

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

O1Cc2cc(C(=O)[O-])c(nc2CC1(C)C)NCc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-18(2)9-15-13(11-23-18)8-14(17(21)22)16(20-15)19-10-12-6-4-3-5-7-12/h3-8H,9-11H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3011 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -3.33962	SlogP: 2.44127	Reactive groups: 0

Topological Properties
Globularity: 0.0697155	Sterimol/B1: 2.48854	Sterimol/B2: 3.05321	Sterimol/B3: 4.40218
Sterimol/B4: 8.06881	Sterimol/L: 16.7859

Surface and Volume Properties
Accessible surface: 565.933	Positive charged surface: 355.65	Negative charged surface: 210.283	Volume: 302.125
Hydrophobic surface: 414.373	Hydrophilic surface: 151.56

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

MMs00463916
AURORAFEINCHEMIE-ZINC04040046