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CHEMDIV-ZINC04695728

MMsINC code: MMs00942705

Type: Ionized
Formula: C₂₅H₂₃N₂O₄-

SMILES:

O=C(Nc1cc(ccc1)C(=O)NCC(C)C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C25H24N2O4/c1-16(2)15-26-23(28)17-8-7-9-18(14-17)27-24(29)21-12-5-3-10-19(21)20-11-4-6-13-22(20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8314 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.469 g/mol	logS: -6.88798	SlogP: 3.3552	Reactive groups: 0

Topological Properties
Globularity: 0.10984	Sterimol/B1: 4.43138	Sterimol/B2: 5.5336	Sterimol/B3: 5.68481
Sterimol/B4: 5.9029	Sterimol/L: 18.8245

Surface and Volume Properties
Accessible surface: 698.047	Positive charged surface: 390.197	Negative charged surface: 307.85	Volume: 405.75
Hydrophobic surface: 532.823	Hydrophilic surface: 165.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00942704
CHEMDIV-ZINC04695728