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MMsINC code: MMs02012361

Type: Ionized
Formula: C₂₂H₂₆N₃O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CCCN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C22H25N3O4/c26-19(23-9-11-24-12-14-29-15-13-24)8-3-10-25-21(27)17-6-1-4-16-5-2-7-18(20(16)17)22(25)28/h1-2,4-7H,3,8-15H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2048 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -4.23385	SlogP: 0.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0550953	Sterimol/B1: 2.44608	Sterimol/B2: 3.93569	Sterimol/B3: 4.33214
Sterimol/B4: 7.10499	Sterimol/L: 20.5395

Surface and Volume Properties
Accessible surface: 689.881	Positive charged surface: 486.465	Negative charged surface: 192.481	Volume: 385.25
Hydrophobic surface: 539.771	Hydrophilic surface: 150.11

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02012360
IFLAB-ZINC04070866