MMsINC Database Search


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MMsINC code: MMs01558338

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)Nc1ccc(N(CC)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.936 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -6.22275	SlogP: 4.4815	Reactive groups: 0

Topological Properties
Globularity: 0.0126266	Sterimol/B1: 2.62874	Sterimol/B2: 2.99417	Sterimol/B3: 3.3415
Sterimol/B4: 6.53457	Sterimol/L: 21.5995

Surface and Volume Properties
Accessible surface: 686.679	Positive charged surface: 422.569	Negative charged surface: 251.3	Volume: 378.5
Hydrophobic surface: 549.261	Hydrophilic surface: 137.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.