MMsINC Database Search


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

MMsINC code: MMs01204555

Type: Neutral
Formula: C₂₁H₃₀N₂O₃

SMILES:

O1CC(N(C(=O)c2ccc(cc2)CC)C12CCCCC2)C(=O)NC(C)C

InChI:

InChI=1/C21H30N2O3/c1-4-16-8-10-17(11-9-16)20(25)23-18(19(24)22-15(2)3)14-26-21(23)12-6-5-7-13-21/h8-11,15,18H,4-7,12-14H2,1-3H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=252.281 kcal/mol

Physical Properties
Molecular Weight: 358.482 g/mol	logS: -5.05973	SlogP: 3.27497	Reactive groups: 0

Topological Properties
Globularity: 0.113512	Sterimol/B1: 2.35805	Sterimol/B2: 3.0472	Sterimol/B3: 4.7451
Sterimol/B4: 9.47982	Sterimol/L: 14.2125

Surface and Volume Properties
Accessible surface: 581.65	Positive charged surface: 425.562	Negative charged surface: 156.089	Volume: 357.5
Hydrophobic surface: 495.04	Hydrophilic surface: 86.61

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.