MMsINC Database Search


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

MMsINC code: MMs02048959

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O(C)c1ccc(N2CC(NC(=O)N(Cc3ccccc3)CCO)CC2=O)cc1

InChI:

InChI=1/C21H25N3O4/c1-28-19-9-7-18(8-10-19)24-15-17(13-20(24)26)22-21(27)23(11-12-25)14-16-5-3-2-4-6-16/h2-10,17,25H,11-15H2,1H3,(H,22,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6326 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -3.03528	SlogP: 2.271	Reactive groups: 0

Topological Properties
Globularity: 0.0646513	Sterimol/B1: 3.47759	Sterimol/B2: 4.44408	Sterimol/B3: 4.83616
Sterimol/B4: 6.54098	Sterimol/L: 19.7863

Surface and Volume Properties
Accessible surface: 666.549	Positive charged surface: 462.741	Negative charged surface: 203.808	Volume: 372.625
Hydrophobic surface: 548.529	Hydrophilic surface: 118.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.