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MMsINC code: MMs00838630

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CC)c1ccc(cc1)CC

InChI:

InChI=1/C21H22N2O3/c1-3-14-9-11-15(12-10-14)23(4-2)19(24)13-17-16-7-5-6-8-18(16)22-20(17)21(25)26/h5-12,22H,3-4,13H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0898 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -5.29937	SlogP: 2.68934	Reactive groups: 0

Topological Properties
Globularity: 0.114114	Sterimol/B1: 2.27595	Sterimol/B2: 4.15704	Sterimol/B3: 5.28029
Sterimol/B4: 8.37486	Sterimol/L: 16.8236

Surface and Volume Properties
Accessible surface: 621.046	Positive charged surface: 361.148	Negative charged surface: 256.847	Volume: 346
Hydrophobic surface: 463.002	Hydrophilic surface: 158.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00838629
CHEMDIV-ZINC00201583