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PUBCHEM-ZINC06620961

MMsINC code: MMs03823947

Type: Ionized
Formula: C₂₅H₃₁N₂O₄+

SMILES:

O(CC)c1cc(ccc1)C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C25H30N2O4/c1-4-26(5-2)15-16-27-22(19-13-10-14-20(17-19)31-6-3)21(24(29)25(27)30)23(28)18-11-8-7-9-12-18/h7-14,17,21-22H,4-6,15-16H2,1-3H3/p+1/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -4.66645	SlogP: 2.057	Reactive groups: 0

Topological Properties
Globularity: 0.142495	Sterimol/B1: 2.43571	Sterimol/B2: 5.30236	Sterimol/B3: 6.96582
Sterimol/B4: 8.33066	Sterimol/L: 16.3645

Surface and Volume Properties
Accessible surface: 714.166	Positive charged surface: 479.055	Negative charged surface: 235.111	Volume: 432.625
Hydrophobic surface: 534.692	Hydrophilic surface: 179.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03823946
PUBCHEM-ZINC06620961