MMsINC Database Search


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MMsINC code: MMs00266733

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(C)c1cc(NCC(O)Cn2c3c(c4c2cccc4)cccc3)ccc1

InChI:

InChI=1/C22H22N2O2/c1-26-18-8-6-7-16(13-18)23-14-17(25)15-24-21-11-4-2-9-19(21)20-10-3-5-12-22(20)24/h2-13,17,23,25H,14-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6293 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.85411	SlogP: 4.5425	Reactive groups: 0

Topological Properties
Globularity: 0.0536785	Sterimol/B1: 2.36613	Sterimol/B2: 5.42663	Sterimol/B3: 5.91636
Sterimol/B4: 5.99146	Sterimol/L: 18.2711

Surface and Volume Properties
Accessible surface: 628.608	Positive charged surface: 387.752	Negative charged surface: 229.428	Volume: 348.125
Hydrophobic surface: 574.023	Hydrophilic surface: 54.585

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.