MMsINC Database Search


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

MMsINC code: MMs03817628

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

OC(=O)C(NC1CCCC1)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H24N2O3/c1-2-12-7-9-14(10-8-12)19-16(20)11-15(17(21)22)18-13-5-3-4-6-13/h7-10,13,15,18H,2-6,11H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7523 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.17673	SlogP: 2.56297	Reactive groups: 0

Topological Properties
Globularity: 0.0658189	Sterimol/B1: 2.48334	Sterimol/B2: 4.33998	Sterimol/B3: 4.57826
Sterimol/B4: 6.15845	Sterimol/L: 16.0743

Surface and Volume Properties
Accessible surface: 583.611	Positive charged surface: 407.643	Negative charged surface: 175.969	Volume: 308.875
Hydrophobic surface: 439.3	Hydrophilic surface: 144.311

Pharmacophoric Properties
Hydrogen bond donors: 4	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.