MMsINC Database Search


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

MMsINC code: MMs01491045

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C1N(CN2CCN(CC2)c2ccccc2)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C21H24N4O2/c1-21(17-8-4-2-5-9-17)19(26)25(20(27)22-21)16-23-12-14-24(15-13-23)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,22,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.851 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.60358	SlogP: 2.5448	Reactive groups: 0

Topological Properties
Globularity: 0.069867	Sterimol/B1: 2.10298	Sterimol/B2: 2.97394	Sterimol/B3: 4.99974
Sterimol/B4: 6.14578	Sterimol/L: 19.4931

Surface and Volume Properties
Accessible surface: 621.629	Positive charged surface: 391.995	Negative charged surface: 229.635	Volume: 356.5
Hydrophobic surface: 513.761	Hydrophilic surface: 107.868

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.