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PUBCHEM-ZINC02021913

MMsINC code: MMs02856970

Type: Ionized
Formula: C₂₃H₂₉N₂O₄+

SMILES:

O1CCC([NH+]2CCN(CC2)c2ccccc2OC)c2cc(ccc12)C(OCC)=O

InChI:

InChI=1/C23H28N2O4/c1-3-28-23(26)17-8-9-21-18(16-17)19(10-15-29-21)24-11-13-25(14-12-24)20-6-4-5-7-22(20)27-2/h4-9,16,19H,3,10-15H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.248 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -4.26284	SlogP: 2.1961	Reactive groups: 0

Topological Properties
Globularity: 0.0554207	Sterimol/B1: 3.49219	Sterimol/B2: 3.68279	Sterimol/B3: 3.97348
Sterimol/B4: 8.50867	Sterimol/L: 19.0702

Surface and Volume Properties
Accessible surface: 689.405	Positive charged surface: 522.162	Negative charged surface: 167.243	Volume: 398.375
Hydrophobic surface: 594.491	Hydrophilic surface: 94.914

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02856969
PUBCHEM-ZINC02021913