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MMsINC code: MMs02275261

Type: Tautomer
Formula: C₂₂H₂₅N₇

SMILES:

n1c2c(c3nn(nc3cc2)C)c(Nc2ccc(N3CCN(CC3)CC)cc2)cc1

InChI:

InChI=1/C22H25N7/c1-3-28-12-14-29(15-13-28)17-6-4-16(5-7-17)24-19-10-11-23-18-8-9-20-22(21(18)19)26-27(2)25-20/h4-11H,3,12-15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.181 kcal/mol

Physical Properties
Molecular Weight: 387.491 g/mol	logS: -3.56088	SlogP: 3.7612	Reactive groups: 0

Topological Properties
Globularity: 0.0383992	Sterimol/B1: 2.25394	Sterimol/B2: 5.07314	Sterimol/B3: 5.20792
Sterimol/B4: 6.49825	Sterimol/L: 20.4325

Surface and Volume Properties
Accessible surface: 671.429	Positive charged surface: 505.04	Negative charged surface: 160.809	Volume: 380.625
Hydrophobic surface: 562.016	Hydrophilic surface: 109.413

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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Parent related molecule:

MMs02275260
NCID-ZINC01629889