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MMsINC code: MMs02465789

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O1c2c(C(=O)c3c1cccc3)c(NCCN(CC)CC)ccc2COC(=O)C

InChI:

InChI=1/C22H26N2O4/c1-4-24(5-2)13-12-23-18-11-10-16(14-27-15(3)25)22-20(18)21(26)17-8-6-7-9-19(17)28-22/h6-11,23H,4-5,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0276 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.7445	SlogP: 4.1065	Reactive groups: 0

Topological Properties
Globularity: 0.0325229	Sterimol/B1: 2.29608	Sterimol/B2: 4.98896	Sterimol/B3: 6.52949
Sterimol/B4: 8.4821	Sterimol/L: 16.397

Surface and Volume Properties
Accessible surface: 686.721	Positive charged surface: 459.118	Negative charged surface: 227.603	Volume: 375.125
Hydrophobic surface: 556.632	Hydrophilic surface: 130.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02465790
NCID-ZINC05487845