MMsINC Database Search


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MMsINC code: MMs00142852

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(CC)c1ccc(NCC(O)Cn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C23H24N2O2/c1-2-27-19-13-11-17(12-14-19)24-15-18(26)16-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-14,18,24,26H,2,15-16H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9313 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.18132	SlogP: 4.9326	Reactive groups: 0

Topological Properties
Globularity: 0.042258	Sterimol/B1: 2.49103	Sterimol/B2: 5.18303	Sterimol/B3: 5.94214
Sterimol/B4: 5.97218	Sterimol/L: 19.7289

Surface and Volume Properties
Accessible surface: 661.875	Positive charged surface: 402.34	Negative charged surface: 248.244	Volume: 365.125
Hydrophobic surface: 586.604	Hydrophilic surface: 75.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.