MMsINC Database Search


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MMsINC code: MMs00330341

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CCCCn1c2c(nc1CCNC(=O)C)cccc2)c1ccccc1C

InChI:

InChI=1/C22H27N3O2/c1-17-9-3-6-12-21(17)27-16-8-7-15-25-20-11-5-4-10-19(20)24-22(25)13-14-23-18(2)26/h3-6,9-12H,7-8,13-16H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.233 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.1541	SlogP: 4.14889	Reactive groups: 0

Topological Properties
Globularity: 0.104467	Sterimol/B1: 1.98399	Sterimol/B2: 5.48897	Sterimol/B3: 6.76555
Sterimol/B4: 9.00008	Sterimol/L: 17.3577

Surface and Volume Properties
Accessible surface: 697.53	Positive charged surface: 452.867	Negative charged surface: 244.663	Volume: 376.625
Hydrophobic surface: 618.014	Hydrophilic surface: 79.516

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: no related molecules available.