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CHEMDIV-ZINC02490191

MMsINC code: MMs00881287

Type: Ionized
Formula: C₂₉H₁₉N₂O₃-

SMILES:

O=C(c1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1ccc(cc1)C(=O)[O-])c1c
cccc1

InChI:

InChI=1/C29H20N2O3/c32-27(21-9-5-2-6-10-21)22-13-11-20(12-14-22)26-25(19-7-3-1-4-8-19)30-28(31-26)23-15-17-24(18-16-23)29(33)34/h1-18H,(H,30,31)(H,33,34)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.172 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 443.482 g/mol	logS: -9.76778	SlogP: 5.0052	Reactive groups: 0

Topological Properties
Globularity: 0.0497302	Sterimol/B1: 2.52685	Sterimol/B2: 3.89115	Sterimol/B3: 4.68266
Sterimol/B4: 11.7624	Sterimol/L: 20.8082

Surface and Volume Properties
Accessible surface: 752.49	Positive charged surface: 381.33	Negative charged surface: 371.159	Volume: 430.5
Hydrophobic surface: 612.912	Hydrophilic surface: 139.578

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00881286
CHEMDIV-ZINC02490191