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MMsINC code: MMs01822553

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O(CC(O)CN(Cc1ccccc1)C(C)(C)C)c1c2c([nH]cc2C)ccc1

InChI:

InChI=1/C23H30N2O2/c1-17-13-24-20-11-8-12-21(22(17)20)27-16-19(26)15-25(23(2,3)4)14-18-9-6-5-7-10-18/h5-13,19,24,26H,14-16H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.681 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -4.33051	SlogP: 4.78312	Reactive groups: 0

Topological Properties
Globularity: 0.11209	Sterimol/B1: 2.13651	Sterimol/B2: 3.53648	Sterimol/B3: 5.21241
Sterimol/B4: 7.10254	Sterimol/L: 18.4575

Surface and Volume Properties
Accessible surface: 643.741	Positive charged surface: 412.544	Negative charged surface: 225.765	Volume: 379.875
Hydrophobic surface: 529.804	Hydrophilic surface: 113.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01822554
IBS-ZINC02279335