MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00075671

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)CN1CCN(CC1)C

InChI:

InChI=1/C17H22N4O/c1-13-11-16(14-5-3-4-6-15(14)18-13)19-17(22)12-21-9-7-20(2)8-10-21/h3-6,11H,7-10,12H2,1-2H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.548 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -2.43352	SlogP: 1.72912	Reactive groups: 0

Topological Properties
Globularity: 0.0505633	Sterimol/B1: 1.99032	Sterimol/B2: 3.12346	Sterimol/B3: 4.14904
Sterimol/B4: 8.59073	Sterimol/L: 17.148

Surface and Volume Properties
Accessible surface: 561.262	Positive charged surface: 428.939	Negative charged surface: 127.486	Volume: 300.75
Hydrophobic surface: 512.161	Hydrophilic surface: 49.101

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:

Ions/Tautomers related molecules

MMs00075672
ASINEX-ZINC00104336