MMsINC Database Search


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MMsINC code: MMs02254675

Type: Tautomer
Formula: C₁₅H₂₇N₃

SMILES:

n1ccc(NC(CCCN(CC)CC)C)cc1C

InChI:

InChI=1/C15H27N3/c1-5-18(6-2)11-7-8-13(3)17-15-9-10-16-14(4)12-15/h9-10,12-13H,5-8,11H2,1-4H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1243 kcal/mol

Physical Properties
Molecular Weight: 249.402 g/mol	logS: -1.51965	SlogP: 3.31242	Reactive groups: 0

Topological Properties
Globularity: 0.1508	Sterimol/B1: 2.55855	Sterimol/B2: 3.11137	Sterimol/B3: 6.095
Sterimol/B4: 7.24344	Sterimol/L: 14.1228

Surface and Volume Properties
Accessible surface: 556.288	Positive charged surface: 427.588	Negative charged surface: 128.7	Volume: 287.5
Hydrophobic surface: 469.605	Hydrophilic surface: 86.683

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02254674
NCID-ZINC01601805