MMsINC Database Search


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

MMsINC code: MMs02613529

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NC(C)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C23H20N4/c1-17(18-10-4-2-5-11-18)25-22-16-21(20-14-8-9-15-24-20)26-23(27-22)19-12-6-3-7-13-19/h2-17H,1H3,(H,25,26,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4396 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -6.28207	SlogP: 5.4742	Reactive groups: 0

Topological Properties
Globularity: 0.0441127	Sterimol/B1: 2.12385	Sterimol/B2: 5.22663	Sterimol/B3: 6.86729
Sterimol/B4: 7.86527	Sterimol/L: 16.5615

Surface and Volume Properties
Accessible surface: 655.885	Positive charged surface: 380.1	Negative charged surface: 270.419	Volume: 357.375
Hydrophobic surface: 575.039	Hydrophilic surface: 80.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.