MMsINC Database Search


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MMsINC code: MMs02201708

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CCCC)c1c2nc3c4c([nH]c3nc2c(OCCCC)cc1)cccc4

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.68 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -6.68824	SlogP: 5.6221	Reactive groups: 0

Topological Properties
Globularity: 0.0138411	Sterimol/B1: 2.37963	Sterimol/B2: 2.38092	Sterimol/B3: 2.55387
Sterimol/B4: 13.6934	Sterimol/L: 17.9025

Surface and Volume Properties
Accessible surface: 700.114	Positive charged surface: 488.636	Negative charged surface: 205.603	Volume: 365.125
Hydrophobic surface: 574.612	Hydrophilic surface: 125.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.