MMsINC Database Search


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MMsINC code: MMs01772631

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CCC)c1cc2nc3c4c(n(c3nc2cc1OCCC)CC)cccc4

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9396 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.87902	SlogP: 5.6016	Reactive groups: 0

Topological Properties
Globularity: 0.0214685	Sterimol/B1: 1.969	Sterimol/B2: 2.77316	Sterimol/B3: 2.93018
Sterimol/B4: 11.7331	Sterimol/L: 16.5541

Surface and Volume Properties
Accessible surface: 682.355	Positive charged surface: 472.8	Negative charged surface: 204.542	Volume: 365.875
Hydrophobic surface: 566.259	Hydrophilic surface: 116.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.