MMsINC Database Search


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MMsINC code: MMs01622658

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

o1c2c(nc1\C=C\c1cc(OC)c(OCC)cc1)cc(cc2)-c1ccccc1

InChI:

InChI=1/C24H21NO3/c1-3-27-22-12-9-17(15-23(22)26-2)10-14-24-25-20-16-19(11-13-21(20)28-24)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.504 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.94834	SlogP: 6.0725	Reactive groups: 0

Topological Properties
Globularity: 0.00262211	Sterimol/B1: 2.37699	Sterimol/B2: 2.38196	Sterimol/B3: 2.55131
Sterimol/B4: 7.64963	Sterimol/L: 22.7445

Surface and Volume Properties
Accessible surface: 687.622	Positive charged surface: 410.457	Negative charged surface: 266.093	Volume: 370.625
Hydrophobic surface: 603.087	Hydrophilic surface: 84.535

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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Ions/Tautomers related molecules: no related molecules available.