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CHEMDIV-ZINC01458590

MMsINC code: MMs00866195

Type: Ionized
Formula: C₂₃H₂₇N₂O₃+

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CCC[NH+](C)C)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O3/c1-16-10-12-17(13-11-16)20-19(21(26)18-8-5-4-6-9-18)22(27)23(28)25(20)15-7-14-24(2)3/h4-6,8-13,20,26H,7,14-15H2,1-3H3/p+1/b21-19-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9763 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -4.41179	SlogP: 2.04682	Reactive groups: 1

Topological Properties
Globularity: 0.240752	Sterimol/B1: 2.2816	Sterimol/B2: 4.57133	Sterimol/B3: 6.08469
Sterimol/B4: 9.38238	Sterimol/L: 15.6164

Surface and Volume Properties
Accessible surface: 663.443	Positive charged surface: 470.811	Negative charged surface: 192.632	Volume: 388.75
Hydrophobic surface: 487.076	Hydrophilic surface: 176.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00866189
CHEMDIV-ZINC01458590