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MMsINC code: MMs00538877

Type: Tautomer
Formula: C₂₂H₂₃N₇

SMILES:

n1c(nc(nc1NCCCC)-n1ccnc1)N(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H23N7/c1-2-3-14-24-20-25-21(28-16-15-23-17-28)27-22(26-20)29(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,15-17H,2-3,14H2,1H3,(H,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0845 kcal/mol

Physical Properties
Molecular Weight: 385.475 g/mol	logS: -6.9933	SlogP: 4.7391	Reactive groups: 0

Topological Properties
Globularity: 0.0659656	Sterimol/B1: 3.63176	Sterimol/B2: 3.64865	Sterimol/B3: 6.28779
Sterimol/B4: 8.99548	Sterimol/L: 18.0827

Surface and Volume Properties
Accessible surface: 697.679	Positive charged surface: 481.562	Negative charged surface: 216.116	Volume: 389.875
Hydrophobic surface: 579.385	Hydrophilic surface: 118.294

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

search links for this molecule:

Parent related molecule:

MMs00538876
CHEMBLOCK-ZINC03626556