MMsINC Database Search


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

MMsINC code: MMs01122793

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCC(C)C)-c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-15(2)14-22-21(25)20-13-19(16-8-7-11-18(12-16)26-3)23-24(20)17-9-5-4-6-10-17/h4-13,15H,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.208 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.01415	SlogP: 3.9337	Reactive groups: 0

Topological Properties
Globularity: 0.0307356	Sterimol/B1: 2.41043	Sterimol/B2: 2.50728	Sterimol/B3: 4.04873
Sterimol/B4: 11.1019	Sterimol/L: 18.0469

Surface and Volume Properties
Accessible surface: 646.932	Positive charged surface: 419.174	Negative charged surface: 227.759	Volume: 353.375
Hydrophobic surface: 552.405	Hydrophilic surface: 94.527

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.