MMsINC Database Search


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

MMsINC code: MMs01824160

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1N=NN1CCC(CC1)Cc1ccccc1)CC

InChI:

InChI=1/C23H26N4O2/c1-2-29-23(28)22-21(19-10-6-7-11-20(19)24-22)25-26-27-14-12-18(13-15-27)16-17-8-4-3-5-9-17/h3-11,18,24H,2,12-16H2,1H3/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1628 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -5.14998	SlogP: 5.29797	Reactive groups: 0

Topological Properties
Globularity: 0.0336037	Sterimol/B1: 2.55364	Sterimol/B2: 2.89958	Sterimol/B3: 4.05853
Sterimol/B4: 11.5808	Sterimol/L: 17.8271

Surface and Volume Properties
Accessible surface: 706.795	Positive charged surface: 476.578	Negative charged surface: 224.519	Volume: 387.875
Hydrophobic surface: 633.545	Hydrophilic surface: 73.25

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.