MMsINC Database Search


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MMsINC code: MMs01143208

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N(CC)CC)-c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O2/c1-5-24(6-2)22(26)21-15-20(17-8-7-9-19(14-17)27-4)23-25(21)18-12-10-16(3)11-13-18/h7-15H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.153 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.30575	SlogP: 4.33832	Reactive groups: 0

Topological Properties
Globularity: 0.0488177	Sterimol/B1: 2.16905	Sterimol/B2: 2.4019	Sterimol/B3: 4.60353
Sterimol/B4: 10.3892	Sterimol/L: 16.3508

Surface and Volume Properties
Accessible surface: 657.381	Positive charged surface: 437.104	Negative charged surface: 220.277	Volume: 366.875
Hydrophobic surface: 573.746	Hydrophilic surface: 83.635

Pharmacophoric Properties
Hydrogen bond donors: 0	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.