MMsINC Database Search


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MMsINC code: MMs00995558

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

O(CCn1c2c(nc1C(Oc1ccccc1)C)cccc2)c1ccccc1OC

InChI:

InChI=1/C24H24N2O3/c1-18(29-19-10-4-3-5-11-19)24-25-20-12-6-7-13-21(20)26(24)16-17-28-23-15-9-8-14-22(23)27-2/h3-15,18H,16-17H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.286 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.571	SlogP: 5.6258	Reactive groups: 0

Topological Properties
Globularity: 0.129591	Sterimol/B1: 2.67162	Sterimol/B2: 6.54051	Sterimol/B3: 6.55715
Sterimol/B4: 8.68608	Sterimol/L: 15.9953

Surface and Volume Properties
Accessible surface: 700.137	Positive charged surface: 435.695	Negative charged surface: 264.442	Volume: 388.125
Hydrophobic surface: 642.313	Hydrophilic surface: 57.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.