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MMsINC code: MMs02012360

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0456 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.25824	SlogP: 1.6644	Reactive groups: 0

Topological Properties
Globularity: 0.045368	Sterimol/B1: 2.26486	Sterimol/B2: 2.75666	Sterimol/B3: 5.79856
Sterimol/B4: 6.91133	Sterimol/L: 21.3046

Surface and Volume Properties
Accessible surface: 683.971	Positive charged surface: 480.229	Negative charged surface: 192.67	Volume: 375.125
Hydrophobic surface: 558.261	Hydrophilic surface: 125.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs02012361
IFLAB-ZINC04070866