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MMsINC code: MMs02125068

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

OC(=O)C(N1CCN(CC1)Cc1ccccc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H26N2O3/c1-17-7-9-19(10-8-17)21(25)15-20(22(26)27)24-13-11-23(12-14-24)16-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,26,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.022 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.75399	SlogP: 3.10522	Reactive groups: 0

Topological Properties
Globularity: 0.10688	Sterimol/B1: 3.31175	Sterimol/B2: 3.84488	Sterimol/B3: 4.19011
Sterimol/B4: 8.59089	Sterimol/L: 17.9397

Surface and Volume Properties
Accessible surface: 650.466	Positive charged surface: 424.36	Negative charged surface: 226.106	Volume: 367.25
Hydrophobic surface: 544.013	Hydrophilic surface: 106.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02125069
KEYORGANICS-ZINC04118362