MMsINC Database Search


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MMsINC code: MMs01563344

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C22H23N3O4/c26-20(23-16-7-9-17(10-8-16)24-12-14-29-15-13-24)6-3-11-25-21(27)18-4-1-2-5-19(18)22(25)28/h1-2,4-5,7-10H,3,6,11-15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.515 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.23374	SlogP: 2.5381	Reactive groups: 0

Topological Properties
Globularity: 0.0374705	Sterimol/B1: 2.55383	Sterimol/B2: 3.01354	Sterimol/B3: 5.32229
Sterimol/B4: 6.32641	Sterimol/L: 21.1369

Surface and Volume Properties
Accessible surface: 682.955	Positive charged surface: 455.601	Negative charged surface: 227.354	Volume: 370.5
Hydrophobic surface: 539.042	Hydrophilic surface: 143.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.