MMsINC Database Search


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

MMsINC code: MMs00282152

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)Cc2ccccc2)cc1)C

InChI:

InChI=1/C20H23N3O2/c1-16(24)22-11-13-23(14-12-22)19-9-7-18(8-10-19)21-20(25)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.542 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.56653	SlogP: 2.53627	Reactive groups: 0

Topological Properties
Globularity: 0.0394233	Sterimol/B1: 2.92726	Sterimol/B2: 3.05288	Sterimol/B3: 4.56011
Sterimol/B4: 5.93374	Sterimol/L: 19.6938

Surface and Volume Properties
Accessible surface: 617.53	Positive charged surface: 414.068	Negative charged surface: 203.462	Volume: 338
Hydrophobic surface: 527.804	Hydrophilic surface: 89.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.