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MMsINC code: MMs02322246

Type: Tautomer
Formula: C₂₂H₂₉N₃

SMILES:

n1c2c(ccc3c2cccc3)c(NC(CCCN(CC)CC)C)cc1

InChI:

InChI=1/C22H29N3/c1-4-25(5-2)16-8-9-17(3)24-21-14-15-23-22-19-11-7-6-10-18(19)12-13-20(21)22/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6675 kcal/mol

Physical Properties
Molecular Weight: 335.495 g/mol	logS: -4.93082	SlogP: 5.3104	Reactive groups: 0

Topological Properties
Globularity: 0.0800185	Sterimol/B1: 3.53032	Sterimol/B2: 4.54745	Sterimol/B3: 5.39695
Sterimol/B4: 6.24916	Sterimol/L: 18.2871

Surface and Volume Properties
Accessible surface: 646.587	Positive charged surface: 446.846	Negative charged surface: 185.187	Volume: 365.875
Hydrophobic surface: 561.948	Hydrophilic surface: 84.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02322245
NCID-ZINC01689839