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MMsINC code: MMs01361263

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)\C=C\1/N(c2c(cccc2)C/1(C)C)C

InChI:

InChI=1/C23H23N3O3/c1-23(2)17-8-4-6-10-19(17)25(3)21(23)12-16(27)14-29-22(28)13-26-15-24-18-9-5-7-11-20(18)26/h4-12,15H,13-14H2,1-3H3/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.993 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -5.31864	SlogP: 3.7265	Reactive groups: 1

Topological Properties
Globularity: 0.0499749	Sterimol/B1: 2.28123	Sterimol/B2: 3.6286	Sterimol/B3: 4.53592
Sterimol/B4: 7.10904	Sterimol/L: 20.5099

Surface and Volume Properties
Accessible surface: 678.398	Positive charged surface: 442.554	Negative charged surface: 235.844	Volume: 381.375
Hydrophobic surface: 561.902	Hydrophilic surface: 116.496

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

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Ions/Tautomers related molecules

MMs01361264
ENAMINE-ZINC03306143