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PUBCHEM-ZINC06869465

MMsINC code: MMs03883537

Type: Ionized
Formula: C₂₃H₂₈N₃O₄+

SMILES:

Oc1ccc(cc1)C1N(CCC[NH+](CC)CC)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C23H27N3O4/c1-3-25(4-2)14-5-15-26-20(16-6-8-18(27)9-7-16)19(22(29)23(26)30)21(28)17-10-12-24-13-11-17/h6-13,19-20,27H,3-5,14-15H2,1-2H3/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7962 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -2.87054	SlogP: 1.149	Reactive groups: 0

Topological Properties
Globularity: 0.12801	Sterimol/B1: 3.78	Sterimol/B2: 4.63509	Sterimol/B3: 5.12951
Sterimol/B4: 7.85498	Sterimol/L: 17.3261

Surface and Volume Properties
Accessible surface: 691.61	Positive charged surface: 471.938	Negative charged surface: 219.671	Volume: 405.375
Hydrophobic surface: 465.231	Hydrophilic surface: 226.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs03883530
PUBCHEM-ZINC06869465