MMsINC Database Search


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MMsINC code: MMs01658792

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

[nH]1c2c(nc1CN1CCc3c(C1)cccc3)cccc2

InChI:

InChI=1/C17H17N3/c1-2-6-14-11-20(10-9-13(14)5-1)12-17-18-15-7-3-4-8-16(15)19-17/h1-8H,9-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7462 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.45962	SlogP: 3.65397	Reactive groups: 0

Topological Properties
Globularity: 0.0854716	Sterimol/B1: 2.80936	Sterimol/B2: 3.31909	Sterimol/B3: 4.25386
Sterimol/B4: 6.49204	Sterimol/L: 14.7373

Surface and Volume Properties
Accessible surface: 514.506	Positive charged surface: 328.894	Negative charged surface: 185.613	Volume: 267.625
Hydrophobic surface: 466.929	Hydrophilic surface: 47.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01658793
ENAMINE-ZINC06142589