MMsINC Database Search


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

MMsINC code: MMs02011152

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(C(=O)NCCN1CCN(CC1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H24N4O2/c27-21(19-16-24-20-9-5-4-8-18(19)20)22(28)23-10-11-25-12-14-26(15-13-25)17-6-2-1-3-7-17/h1-9,16,24H,10-15H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.755 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -3.92074	SlogP: 2.289	Reactive groups: 0

Topological Properties
Globularity: 0.0190367	Sterimol/B1: 3.0704	Sterimol/B2: 3.20252	Sterimol/B3: 3.53934
Sterimol/B4: 5.33321	Sterimol/L: 23.1135

Surface and Volume Properties
Accessible surface: 672.792	Positive charged surface: 428.744	Negative charged surface: 238.823	Volume: 369.375
Hydrophobic surface: 533.918	Hydrophilic surface: 138.874

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02011153
IFLAB-ZINC04062341