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PUBCHEM-ZINC05557938

MMsINC code: MMs03306440

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O1C2CC3C(C4N(CC3(C4C23c2c(NC3=O)cccc2)C=C)C)C1

InChI:

InChI=1/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.23 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.02733	SlogP: 2.0276	Reactive groups: 0

Topological Properties
Globularity: 0.241917	Sterimol/B1: 2.47361	Sterimol/B2: 4.7646	Sterimol/B3: 5.59789
Sterimol/B4: 5.81843	Sterimol/L: 13.1612

Surface and Volume Properties
Accessible surface: 481.745	Positive charged surface: 350.86	Negative charged surface: 130.884	Volume: 302.875
Hydrophobic surface: 381.269	Hydrophilic surface: 100.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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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Ions/Tautomers related molecules

MMs03306441
PUBCHEM-ZINC05557938