MMsINC Database Search


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MMsINC code: MMs01178686

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1c2c(ncc1)cccc2)CC(C)C

InChI:

InChI=1/C23H24N2O3/c1-16(2)14-25(15-17-7-8-21-22(13-17)28-12-11-27-21)23(26)19-9-10-24-20-6-4-3-5-18(19)20/h3-10,13,16H,11-12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.822 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -4.76181	SlogP: 4.5708	Reactive groups: 0

Topological Properties
Globularity: 0.186724	Sterimol/B1: 4.2154	Sterimol/B2: 4.32563	Sterimol/B3: 5.28429
Sterimol/B4: 9.4484	Sterimol/L: 14.5935

Surface and Volume Properties
Accessible surface: 619.504	Positive charged surface: 433.733	Negative charged surface: 183.517	Volume: 371
Hydrophobic surface: 524.507	Hydrophilic surface: 94.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.