MMsINC Database Search


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

MMsINC code: MMs00144330

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1

InChI:

InChI=1/C21H23N3O3/c25-20-14-19(21(26)24(20)15-16-4-2-1-3-5-16)22-17-6-8-18(9-7-17)23-10-12-27-13-11-23/h1-9,19,22H,10-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.925 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.65278	SlogP: 2.5292	Reactive groups: 0

Topological Properties
Globularity: 0.0820632	Sterimol/B1: 2.51897	Sterimol/B2: 3.6317	Sterimol/B3: 4.53085
Sterimol/B4: 8.10667	Sterimol/L: 17.856

Surface and Volume Properties
Accessible surface: 631.825	Positive charged surface: 423.936	Negative charged surface: 207.889	Volume: 351.125
Hydrophobic surface: 524.757	Hydrophilic surface: 107.068

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.