MMsINC Database Search


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

MMsINC code: MMs01204052

Type: Neutral
Formula: C₂₁H₃₀N₂O₃

SMILES:

O1CC(N(C(=O)CCC)C12CCCCC2)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C21H30N2O3/c1-3-10-19(24)23-18(16-26-21(23)13-8-5-9-14-21)20(25)22(2)15-17-11-6-4-7-12-17/h4,6-7,11-12,18H,3,5,8-10,13-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=239.503 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -4.03453	SlogP: 3.5993	Reactive groups: 0

Topological Properties
Globularity: 0.10989	Sterimol/B1: 2.5626	Sterimol/B2: 3.66109	Sterimol/B3: 3.7972
Sterimol/B4: 8.69604	Sterimol/L: 14.7964

Surface and Volume Properties
Accessible surface: 563.644	Positive charged surface: 421.239	Negative charged surface: 142.405	Volume: 358.875
Hydrophobic surface: 519.183	Hydrophilic surface: 44.461

Pharmacophoric Properties
Hydrogen bond donors: 0	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.