MMsINC Database Search


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

MMsINC code: MMs01849690

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC

InChI:

InChI=1/C23H24N4O2/c1-3-5-14-27-22-19(15-17-8-6-7-9-20(17)24-22)21(26-27)25-23(28)16-10-12-18(13-11-16)29-4-2/h6-13,15H,3-5,14H2,1-2H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6823 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -7.09025	SlogP: 5.302	Reactive groups: 0

Topological Properties
Globularity: 0.02106	Sterimol/B1: 2.12708	Sterimol/B2: 2.19406	Sterimol/B3: 4.48403
Sterimol/B4: 11.8318	Sterimol/L: 19.3089

Surface and Volume Properties
Accessible surface: 710.012	Positive charged surface: 456.253	Negative charged surface: 243.922	Volume: 384.375
Hydrophobic surface: 587.134	Hydrophilic surface: 122.878

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.