MMsINC Database Search


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MMsINC code: MMs01133012

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O1c2cc(-n3c(cc(C(=O)NCCCC)c3C)-c3ccccc3)ccc2OC1

InChI:

InChI=1/C23H24N2O3/c1-3-4-12-24-23(26)19-14-20(17-8-6-5-7-9-17)25(16(19)2)18-10-11-21-22(13-18)28-15-27-21/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7684 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.39997	SlogP: 4.71132	Reactive groups: 0

Topological Properties
Globularity: 0.0317757	Sterimol/B1: 3.06457	Sterimol/B2: 4.04217	Sterimol/B3: 5.39777
Sterimol/B4: 6.5961	Sterimol/L: 19.721

Surface and Volume Properties
Accessible surface: 668.956	Positive charged surface: 439.19	Negative charged surface: 229.766	Volume: 375.25
Hydrophobic surface: 543.507	Hydrophilic surface: 125.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.