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MMsINC code: MMs03319734

Type: Ionized
Formula: C₂₁H₂₇N₄O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2c(n(nc2)CC[NH+](C)C)cc1

InChI:

InChI=1/C21H26N4O4/c1-24(2)8-9-25-17-7-6-16(10-15(17)13-22-25)23-21(26)14-11-18(27-3)20(29-5)19(12-14)28-4/h6-7,10-13H,8-9H2,1-5H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7164 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -3.55624	SlogP: 1.7253	Reactive groups: 0

Topological Properties
Globularity: 0.0338254	Sterimol/B1: 2.67991	Sterimol/B2: 4.1056	Sterimol/B3: 5.20243
Sterimol/B4: 7.19302	Sterimol/L: 21.8156

Surface and Volume Properties
Accessible surface: 727.468	Positive charged surface: 597.177	Negative charged surface: 124.991	Volume: 395.375
Hydrophobic surface: 597.843	Hydrophilic surface: 129.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03319733
PUBCHEM-ZINC05599707