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OAKWOOD-ZINC02386998

MMsINC code: MMs02543566

Type: Ionized
Formula: C₂₅H₁₉N₂O₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1ccc(cc1)C#N

InChI:

InChI=1/C25H20N2O4/c26-14-16-9-11-17(12-10-16)23(13-24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/p-1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0253 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -6.34968	SlogP: 3.37358	Reactive groups: 0

Topological Properties
Globularity: 0.0441139	Sterimol/B1: 3.20517	Sterimol/B2: 3.49268	Sterimol/B3: 3.51736
Sterimol/B4: 9.33653	Sterimol/L: 17.8081

Surface and Volume Properties
Accessible surface: 694.894	Positive charged surface: 358.273	Negative charged surface: 326.874	Volume: 391.625
Hydrophobic surface: 495.922	Hydrophilic surface: 198.972

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

MMs02543565
OAKWOOD-ZINC02386998