MMsINC Database Search


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MMsINC code: MMs00404702

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C(C)c1ccc(NC(=O)CN2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C22H27N3O2/c1-16-5-4-6-21(17(16)2)25-13-11-24(12-14-25)15-22(27)23-20-9-7-19(8-10-20)18(3)26/h4-10H,11-15H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.16 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.30211	SlogP: 3.26674	Reactive groups: 0

Topological Properties
Globularity: 0.0477617	Sterimol/B1: 2.43445	Sterimol/B2: 4.19245	Sterimol/B3: 4.98436
Sterimol/B4: 5.17358	Sterimol/L: 20.2964

Surface and Volume Properties
Accessible surface: 664.703	Positive charged surface: 441.498	Negative charged surface: 223.205	Volume: 370.625
Hydrophobic surface: 574.959	Hydrophilic surface: 89.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00404703
ASINEX-ZINC04926415