MMsINC Database Search


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

MMsINC code: MMs01013580

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CCCC(=O)Nc1ccccc1CC

InChI:

InChI=1/C21H24N2O3/c1-3-16-7-4-5-8-17(16)22-20(24)9-6-12-23-18-13-15(2)10-11-19(18)26-14-21(23)25/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3722 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.90993	SlogP: 3.70169	Reactive groups: 0

Topological Properties
Globularity: 0.10998	Sterimol/B1: 2.46066	Sterimol/B2: 5.12492	Sterimol/B3: 5.67932
Sterimol/B4: 7.31218	Sterimol/L: 16.8538

Surface and Volume Properties
Accessible surface: 642.302	Positive charged surface: 415.9	Negative charged surface: 226.402	Volume: 350.125
Hydrophobic surface: 546.651	Hydrophilic surface: 95.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.