MMsINC Database Search


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MMsINC code: MMs01152777

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O(C)c1cc(-n2c(cc(C(=O)NCCC)c2C)-c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C23H26N2O3/c1-5-13-24-23(26)21-15-22(17-9-11-19(27-3)12-10-17)25(16(21)2)18-7-6-8-20(14-18)28-4/h6-12,14-15H,5,13H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.588 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.03041	SlogP: 4.60972	Reactive groups: 0

Topological Properties
Globularity: 0.0435066	Sterimol/B1: 3.15656	Sterimol/B2: 4.45467	Sterimol/B3: 6.2997
Sterimol/B4: 6.51178	Sterimol/L: 17.5835

Surface and Volume Properties
Accessible surface: 680.728	Positive charged surface: 483.961	Negative charged surface: 196.767	Volume: 383.125
Hydrophobic surface: 592.205	Hydrophilic surface: 88.523

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.