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MMsINC code: MMs01039494

Type: Ionized
Formula: C₂₂H₂₁N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C)Cn1c(ccc1CCC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C22H22N2O3/c1-16-7-9-18(10-8-16)23-21(25)15-24-19(12-14-22(26)27)11-13-20(24)17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4073 kcal/mol

Physical Properties
Molecular Weight: 361.421 g/mol	logS: -4.9138	SlogP: 3.05109	Reactive groups: 0

Topological Properties
Globularity: 0.133873	Sterimol/B1: 3.69924	Sterimol/B2: 4.35626	Sterimol/B3: 5.56403
Sterimol/B4: 8.07586	Sterimol/L: 14.1632

Surface and Volume Properties
Accessible surface: 592.588	Positive charged surface: 357.527	Negative charged surface: 235.062	Volume: 359.125
Hydrophobic surface: 504.361	Hydrophilic surface: 88.227

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:

MMs01039493
CHEMDIV-ZINC06811726