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NCID-ZINC05852729

MMsINC code: MMs02508214

Type: Neutral
Formula: C₂₈H₄₁N₄O₆+

SMILES:

O(Cc1c(n2c(CCC2)c1COC(=O)NC(C)C)-c1ccc[n+](c1)COC(=O)CCCC)C(
=O)NC(C)C

InChI:

InChI=1/C28H40N4O6/c1-6-7-12-25(33)38-18-31-13-8-10-21(15-31)26-23(17-37-28(35)30-20(4)5)22(24-11-9-14-32(24)26)16-36-27(34)29-19(2)3/h8,10,13,15,19-20H,6-7,9,11-12,14,16-18H2,1-5H3,(H-,29,30,34,35)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7633 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 529.658 g/mol	logS: -4.37531	SlogP: 5.41447	Reactive groups: 1

Topological Properties
Globularity: 0.158298	Sterimol/B1: 2.44682	Sterimol/B2: 4.71104	Sterimol/B3: 7.61074
Sterimol/B4: 9.6446	Sterimol/L: 20.3044

Surface and Volume Properties
Accessible surface: 927.518	Positive charged surface: 690.402	Negative charged surface: 237.116	Volume: 530.625
Hydrophobic surface: 655.802	Hydrophilic surface: 271.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.