MMsINC Database Search


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

MMsINC code: MMs01890049

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C1N(C)C2(N(C(C)C)C(=O)NC2(N1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24N4O2/c1-15(2)25-18(26)22-20(16-11-7-5-8-12-16)21(25,17-13-9-6-10-14-17)24(4)19(27)23(20)3/h5-15H,1-4H3,(H,22,26)/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=241.895 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.89997	SlogP: 3.7462	Reactive groups: 0

Topological Properties
Globularity: 0.351393	Sterimol/B1: 3.60581	Sterimol/B2: 4.27358	Sterimol/B3: 4.80265
Sterimol/B4: 7.78442	Sterimol/L: 14.1598

Surface and Volume Properties
Accessible surface: 545.593	Positive charged surface: 353.767	Negative charged surface: 191.826	Volume: 348.375
Hydrophobic surface: 447.903	Hydrophilic surface: 97.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.