MMsINC Database Search


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

MMsINC code: MMs01071469

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccc(cc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C23H22N4O2/c1-3-17-8-10-18(11-9-17)25-21(28)15-26-22-20(5-4-14-24-22)23(29)27(26)19-12-6-16(2)7-13-19/h4-14H,3,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.294 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.71272	SlogP: 3.97289	Reactive groups: 0

Topological Properties
Globularity: 0.0944492	Sterimol/B1: 3.59783	Sterimol/B2: 4.19738	Sterimol/B3: 7.07744
Sterimol/B4: 7.6068	Sterimol/L: 16.1515

Surface and Volume Properties
Accessible surface: 682.01	Positive charged surface: 429.807	Negative charged surface: 252.203	Volume: 378.5
Hydrophobic surface: 571.371	Hydrophilic surface: 110.639

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.