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MMsINC code: MMs01846939

Type: Neutral
Formula: C₂₄H₂₃N₅

SMILES:

n1c2c(n(Cc3ccccc3)c1CNc1cc3nc(n(c3cc1)C)C)cccc2

InChI:

InChI=1/C24H23N5/c1-17-26-21-14-19(12-13-22(21)28(17)2)25-15-24-27-20-10-6-7-11-23(20)29(24)16-18-8-4-3-5-9-18/h3-14,25H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8207 kcal/mol

Physical Properties
Molecular Weight: 381.483 g/mol	logS: -5.16867	SlogP: 5.78382	Reactive groups: 0

Topological Properties
Globularity: 0.0690615	Sterimol/B1: 2.55166	Sterimol/B2: 5.22948	Sterimol/B3: 5.38622
Sterimol/B4: 5.62303	Sterimol/L: 18.3793

Surface and Volume Properties
Accessible surface: 653.289	Positive charged surface: 402.983	Negative charged surface: 250.306	Volume: 385.5
Hydrophobic surface: 578.696	Hydrophilic surface: 74.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules

MMs01846940
IBS-ZINC02375403