MMsINC Database Search


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MMsINC code: MMs00330342

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CCCCn1c2c(nc1CCNC(=O)C)cccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6362 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.46755	SlogP: 4.14889	Reactive groups: 0

Topological Properties
Globularity: 0.0744233	Sterimol/B1: 2.98242	Sterimol/B2: 5.20744	Sterimol/B3: 5.79461
Sterimol/B4: 8.83008	Sterimol/L: 18.3998

Surface and Volume Properties
Accessible surface: 703.362	Positive charged surface: 448.733	Negative charged surface: 254.629	Volume: 376.5
Hydrophobic surface: 618.983	Hydrophilic surface: 84.379

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.