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VITASM-ZINC04825020

MMsINC code: MMs03966740

Type: Ionized
Formula: C₂₅H₂₃N₂O₄-

SMILES:

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

InChI:

InChI=1/C25H24N2O4/c1-25(2,3)27-22(28)16-9-8-10-17(15-16)26-23(29)20-13-6-4-11-18(20)19-12-5-7-14-21(19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5155 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.469 g/mol	logS: -7.13886	SlogP: 3.4977	Reactive groups: 0

Topological Properties
Globularity: 0.140888	Sterimol/B1: 4.0957	Sterimol/B2: 4.31945	Sterimol/B3: 5.70851
Sterimol/B4: 7.33888	Sterimol/L: 17.6658

Surface and Volume Properties
Accessible surface: 691.806	Positive charged surface: 381.606	Negative charged surface: 309.925	Volume: 402.5
Hydrophobic surface: 532.715	Hydrophilic surface: 159.091

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:

MMs03966739
VITASM-ZINC04825020