MMsINC Database Search


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

MMsINC code: MMs02883784

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C21H26N2O2/c1-3-5-7-16-8-12-19(13-9-16)23-21(25)17-10-14-18(15-11-17)22-20(24)6-4-2/h8-15H,3-7H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8941 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -6.30089	SlogP: 5.02007	Reactive groups: 0

Topological Properties
Globularity: 0.0202043	Sterimol/B1: 2.36598	Sterimol/B2: 2.53667	Sterimol/B3: 4.5094
Sterimol/B4: 6.13793	Sterimol/L: 23.4792

Surface and Volume Properties
Accessible surface: 674.052	Positive charged surface: 445.454	Negative charged surface: 228.598	Volume: 352.125
Hydrophobic surface: 545.996	Hydrophilic surface: 128.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.