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NCID-ZINC01719567

MMsINC code: MMs02344688

Type: Neutral
Formula: C₂₈H₂₂N₂O₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C28H22N2O3/c1-2-30-25-14-8-7-11-21(25)24-17-18(15-16-26(24)30)29-27(31)22-12-5-3-9-19(22)20-10-4-6-13-23(20)28(32)33/h3-17H,2H2,1H3,(H,29,31)(H,32,33)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.491 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 434.495 g/mol	logS: -8.10845	SlogP: 6.6983	Reactive groups: 0

Topological Properties
Globularity: 0.0935815	Sterimol/B1: 3.12976	Sterimol/B2: 3.32908	Sterimol/B3: 5.62178
Sterimol/B4: 8.06193	Sterimol/L: 17.0796

Surface and Volume Properties
Accessible surface: 698.31	Positive charged surface: 398.843	Negative charged surface: 287.323	Volume: 416.625
Hydrophobic surface: 594.476	Hydrophilic surface: 103.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02344689
NCID-ZINC01719567