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PHARMEK-ZINC04311305

MMsINC code: MMs02624377

Type: Ionized
Formula: C₂₃H₂₇N₂O₃+

SMILES:

O=C1C(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/h4-6,8-13,19-20H,7,14-15H2,1-3H3/p+1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2449 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -4.31013	SlogP: 1.57662	Reactive groups: 0

Topological Properties
Globularity: 0.0993777	Sterimol/B1: 2.19601	Sterimol/B2: 3.92222	Sterimol/B3: 4.24346
Sterimol/B4: 9.55782	Sterimol/L: 18.4632

Surface and Volume Properties
Accessible surface: 683.619	Positive charged surface: 450.185	Negative charged surface: 233.435	Volume: 388.25
Hydrophobic surface: 532.571	Hydrophilic surface: 151.048

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

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:

MMs02624376
PHARMEK-ZINC04311305