MMsINC Database Search


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

MMsINC code: MMs01154333

Type: Neutral
Formula: C₂₀H₂₈N₄O₂

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)CCCCCN)-c1ccc(cc1)C

InChI:

InChI=1/C20H28N4O2/c1-15-9-11-16(12-10-15)19-22-20(26-23-19)17-7-4-6-14-24(17)18(25)8-3-2-5-13-21/h9-12,17H,2-8,13-14,21H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4159 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -4.63053	SlogP: 3.71322	Reactive groups: 0

Topological Properties
Globularity: 0.0619257	Sterimol/B1: 3.23464	Sterimol/B2: 4.22893	Sterimol/B3: 4.68711
Sterimol/B4: 10.1919	Sterimol/L: 16.7936

Surface and Volume Properties
Accessible surface: 673.071	Positive charged surface: 492.806	Negative charged surface: 180.265	Volume: 358.125
Hydrophobic surface: 556.545	Hydrophilic surface: 116.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules

MMs01154334
COMGENEX-ZINC04711601