MMsINC Database Search


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

MMsINC code: MMs02720134

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1N(C(=O)CC1Nc1nc2c(n1CC)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C21H22N4O2/c1-3-14-9-11-15(12-10-14)25-19(26)13-17(20(25)27)23-21-22-16-7-5-6-8-18(16)24(21)4-2/h5-12,17H,3-4,13H2,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3918 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -5.72165	SlogP: 3.62897	Reactive groups: 0

Topological Properties
Globularity: 0.0873133	Sterimol/B1: 3.21735	Sterimol/B2: 3.39836	Sterimol/B3: 4.58942
Sterimol/B4: 7.35655	Sterimol/L: 17.796

Surface and Volume Properties
Accessible surface: 649.274	Positive charged surface: 396.731	Negative charged surface: 252.542	Volume: 354.375
Hydrophobic surface: 507.01	Hydrophilic surface: 142.264

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.