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MMsINC code: MMs00557367

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

O(C)c1cc2c([nH]c(C)c2CC\N=C(\CCCC)/C2C(=O)CCCC2=O)cc1

InChI:

InChI=1/C23H30N2O3/c1-4-5-7-20(23-21(26)8-6-9-22(23)27)24-13-12-17-15(2)25-19-11-10-16(28-3)14-18(17)19/h10-11,14,23,25H,4-9,12-13H2,1-3H3/b24-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1063 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -4.2729	SlogP: 4.59689	Reactive groups: 0

Topological Properties
Globularity: 0.0889071	Sterimol/B1: 2.14883	Sterimol/B2: 3.62735	Sterimol/B3: 5.24069
Sterimol/B4: 10.6853	Sterimol/L: 16.0083

Surface and Volume Properties
Accessible surface: 694.016	Positive charged surface: 490.704	Negative charged surface: 198.602	Volume: 388.75
Hydrophobic surface: 576.62	Hydrophilic surface: 117.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00557368
CHEMBLOCK-ZINC04572568