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PUBCHEM-ZINC05650057

MMsINC code: MMs03336219

Type: Ionized
Formula: C₂₂H₃₀N₃O₃+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)N

InChI:

InChI=1/C22H29N3O3/c1-3-25(4-2)14-15-28-19-12-10-17(11-13-19)16-20(21(23)26)24-22(27)18-8-6-5-7-9-18/h5-13,20H,3-4,14-16H2,1-2H3,(H2,23,26)(H,24,27)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7493 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.21724	SlogP: 0.81647	Reactive groups: 0

Topological Properties
Globularity: 0.062347	Sterimol/B1: 3.59298	Sterimol/B2: 3.93956	Sterimol/B3: 4.27361
Sterimol/B4: 8.56781	Sterimol/L: 16.894

Surface and Volume Properties
Accessible surface: 703.852	Positive charged surface: 471.753	Negative charged surface: 232.099	Volume: 398.625
Hydrophobic surface: 524.778	Hydrophilic surface: 179.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03336218
PUBCHEM-ZINC05650057