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MMsINC code: MMs01385439

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

o1c(ccc1C(=O)NCC(N(C)C)c1occc1)-c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H22N2O4/c1-14(24)15-6-8-16(9-7-15)18-10-11-20(27-18)21(25)22-13-17(23(2)3)19-5-4-12-26-19/h4-12,17H,13H2,1-3H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9563 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.40739	SlogP: 3.8704	Reactive groups: 0

Topological Properties
Globularity: 0.0337884	Sterimol/B1: 3.49789	Sterimol/B2: 3.95907	Sterimol/B3: 4.18434
Sterimol/B4: 7.27186	Sterimol/L: 20.3166

Surface and Volume Properties
Accessible surface: 665.095	Positive charged surface: 416.345	Negative charged surface: 248.75	Volume: 356.875
Hydrophobic surface: 574.018	Hydrophilic surface: 91.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01385440
ENAMINE-ZINC03344731