MMsINC Database Search


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MMsINC code: MMs01137475

Type: Neutral
Formula: C₂₂H₃₁N₃O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CCCCCC)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C22H31N3O3/c1-4-5-6-7-12-25(22(27)20-14-17(2)28-18(20)3)13-10-21(26)24-16-19-9-8-11-23-15-19/h8-9,11,14-15H,4-7,10,12-13,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7007 kcal/mol

Physical Properties
Molecular Weight: 385.508 g/mol	logS: -4.28934	SlogP: 4.28684	Reactive groups: 0

Topological Properties
Globularity: 0.0907976	Sterimol/B1: 3.79263	Sterimol/B2: 3.8599	Sterimol/B3: 5.31888
Sterimol/B4: 9.16037	Sterimol/L: 20.0312

Surface and Volume Properties
Accessible surface: 747.035	Positive charged surface: 527.39	Negative charged surface: 219.645	Volume: 400.25
Hydrophobic surface: 628.961	Hydrophilic surface: 118.074

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.