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MMsINC code: MMs03311940

Type: Neutral
Formula: C₂₃H₃₂N₂O₂

SMILES:

O(C(N1CCN(CC1)CCC(O)c1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C23H32N2O2/c1-2-27-23(19-20-9-5-3-6-10-20)25-17-15-24(16-18-25)14-13-22(26)21-11-7-4-8-12-21/h3-12,22-23,26H,2,13-19H2,1H3/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4871 kcal/mol

Physical Properties
Molecular Weight: 368.521 g/mol	logS: -3.48224	SlogP: 3.42847	Reactive groups: 0

Topological Properties
Globularity: 0.107706	Sterimol/B1: 2.33889	Sterimol/B2: 4.47428	Sterimol/B3: 4.70603
Sterimol/B4: 8.09278	Sterimol/L: 19.3594

Surface and Volume Properties
Accessible surface: 701.886	Positive charged surface: 486.72	Negative charged surface: 215.166	Volume: 393.125
Hydrophobic surface: 640.136	Hydrophilic surface: 61.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03311941
PUBCHEM-ZINC05576135