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PUBCHEM-ZINC02762583

MMsINC code: MMs02918965

Type: Ionized
Formula: C₂₅H₂₁N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C25H22N2O3/c1-16-17(2)27(15-18-6-4-3-5-7-18)23-13-10-20(14-22(16)23)24(28)26-21-11-8-19(9-12-21)25(29)30/h3-14H,15H2,1-2H3,(H,26,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4257 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.454 g/mol	logS: -6.01039	SlogP: 4.18864	Reactive groups: 0

Topological Properties
Globularity: 0.0536059	Sterimol/B1: 2.18427	Sterimol/B2: 3.62421	Sterimol/B3: 4.17457
Sterimol/B4: 8.34067	Sterimol/L: 20.9865

Surface and Volume Properties
Accessible surface: 676.528	Positive charged surface: 352.029	Negative charged surface: 319.461	Volume: 390.5
Hydrophobic surface: 535.742	Hydrophilic surface: 140.786

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:

MMs02918964
PUBCHEM-ZINC02762583