MMsINC Database Search


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MMsINC code: MMs00084470

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C1CCCCC1)C)C

InChI:

InChI=1/C16H21N3O/c1-11-17-15-10-13(18-12(2)20)8-9-16(15)19(11)14-6-4-3-5-7-14/h8-10,14H,3-7H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1308 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -3.37147	SlogP: 3.90382	Reactive groups: 0

Topological Properties
Globularity: 0.0712419	Sterimol/B1: 2.46941	Sterimol/B2: 3.45302	Sterimol/B3: 3.8357
Sterimol/B4: 7.8389	Sterimol/L: 14.4087

Surface and Volume Properties
Accessible surface: 513.674	Positive charged surface: 347.531	Negative charged surface: 166.143	Volume: 278.75
Hydrophobic surface: 435.611	Hydrophilic surface: 78.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs00084471
ASINEX-ZINC00174880