MMsINC Database Search


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MMsINC code: MMs01872635

Type: Neutral
Formula: C₂₃H₂₇NO₃

SMILES:

O(CCC(C)C)c1cc2c(NC(C)=C(Cc3ccc(OC)cc3)C2=O)cc1

InChI:

InChI=1/C23H27NO3/c1-15(2)11-12-27-19-9-10-22-21(14-19)23(25)20(16(3)24-22)13-17-5-7-18(26-4)8-6-17/h5-10,14-15H,11-13H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.298 kcal/mol

Physical Properties
Molecular Weight: 365.473 g/mol	logS: -5.71296	SlogP: 5.24497	Reactive groups: 1

Topological Properties
Globularity: 0.0517966	Sterimol/B1: 2.43309	Sterimol/B2: 3.07402	Sterimol/B3: 4.50608
Sterimol/B4: 9.5388	Sterimol/L: 18.9434

Surface and Volume Properties
Accessible surface: 667.74	Positive charged surface: 456.423	Negative charged surface: 211.317	Volume: 374.75
Hydrophobic surface: 571.319	Hydrophilic surface: 96.421

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.