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MMsINC code: MMs01667211

Type: Tautomer
Formula: C₂₅H₂₃NO₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)CN(Cc1ccc(OCC=C)cc1)C

InChI:

InChI=1/C25H23NO3/c1-3-14-28-21-11-8-18(9-12-21)16-26(2)17-20-15-24(27)29-23-13-10-19-6-4-5-7-22(19)25(20)23/h3-13,15H,1,14,16-17H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.105 kcal/mol

Physical Properties
Molecular Weight: 385.463 g/mol	logS: -6.87087	SlogP: 5.1054	Reactive groups: 0

Topological Properties
Globularity: 0.136425	Sterimol/B1: 2.35725	Sterimol/B2: 4.39693	Sterimol/B3: 5.09762
Sterimol/B4: 8.88608	Sterimol/L: 17.461

Surface and Volume Properties
Accessible surface: 657.757	Positive charged surface: 389.85	Negative charged surface: 261.33	Volume: 382.125
Hydrophobic surface: 512.796	Hydrophilic surface: 144.961

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01667210
ENAMINE-ZINC06510675