MMsINC Database Search


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

MMsINC code: MMs00285997

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C(N(CCC)CCC)c1cnn(c1NC(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H26N4O2/c1-3-15-26(16-4-2)23(29)20-17-24-27(19-13-9-6-10-14-19)21(20)25-22(28)18-11-7-5-8-12-18/h5-14,17H,3-4,15-16H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.975 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.91814	SlogP: 4.3868	Reactive groups: 0

Topological Properties
Globularity: 0.152491	Sterimol/B1: 2.37945	Sterimol/B2: 6.15427	Sterimol/B3: 6.852
Sterimol/B4: 6.87544	Sterimol/L: 16.5477

Surface and Volume Properties
Accessible surface: 672.391	Positive charged surface: 410.718	Negative charged surface: 261.673	Volume: 391.125
Hydrophobic surface: 581.603	Hydrophilic surface: 90.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.