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MMsINC code: MMs01917382

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCN(CC3)Cc3ccccc3)c2cc1

InChI:

InChI=1/C22H23N5O/c1-28-17-7-8-18-19(13-17)25-21-20(18)23-15-24-22(21)27-11-9-26(10-12-27)14-16-5-3-2-4-6-16/h2-8,13,15,25H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.105 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -4.4968	SlogP: 3.7083	Reactive groups: 0

Topological Properties
Globularity: 0.047633	Sterimol/B1: 3.02029	Sterimol/B2: 3.47251	Sterimol/B3: 4.07239
Sterimol/B4: 8.8273	Sterimol/L: 18.0497

Surface and Volume Properties
Accessible surface: 655.22	Positive charged surface: 470.122	Negative charged surface: 178.559	Volume: 364.375
Hydrophobic surface: 549.525	Hydrophilic surface: 105.695

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

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Ions/Tautomers related molecules

MMs01917383
IBS-ZINC05047147