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PUBCHEM-ZINC05572750

MMsINC code: MMs03310603

Type: Ionized
Formula: C₂₁H₃₅N₃O₄+2

SMILES:

Oc1cc(NC(=O)C[NH2+]C2CCCCC2)ccc1C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C21H33N3O4/c1-3-24(4-2)12-13-28-21(27)18-11-10-17(14-19(18)25)23-20(26)15-22-16-8-6-5-7-9-16/h10-11,14,16,22,25H,3-9,12-13,15H2,1-2H3,(H,23,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9478 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.528 g/mol	logS: -3.34836	SlogP: 0.3083	Reactive groups: 0

Topological Properties
Globularity: 0.0285022	Sterimol/B1: 2.54681	Sterimol/B2: 4.47744	Sterimol/B3: 5.13004
Sterimol/B4: 7.58824	Sterimol/L: 21.4995

Surface and Volume Properties
Accessible surface: 731.508	Positive charged surface: 554.053	Negative charged surface: 177.455	Volume: 405.125
Hydrophobic surface: 541.437	Hydrophilic surface: 190.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03310602
PUBCHEM-ZINC05572750