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PUBCHEM-ZINC06382413

MMsINC code: MMs03697399

Type: Ionized
Formula: C₂₁H₂₈N₃O₄+

SMILES:

O(C(C[NH+](CC)CC)COC(=O)Nc1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H27N3O4/c1-3-24(4-2)15-19(28-21(26)23-18-13-9-6-10-14-18)16-27-20(25)22-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3,(H,22,25)(H,23,26)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5962 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.26496	SlogP: 2.7771	Reactive groups: 0

Topological Properties
Globularity: 0.100799	Sterimol/B1: 2.55006	Sterimol/B2: 4.77024	Sterimol/B3: 6.54352
Sterimol/B4: 8.63303	Sterimol/L: 18.7658

Surface and Volume Properties
Accessible surface: 707.496	Positive charged surface: 467.389	Negative charged surface: 240.107	Volume: 392.625
Hydrophobic surface: 571.21	Hydrophilic surface: 136.286

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

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:

MMs03697398
PUBCHEM-ZINC06382413