MMsINC Database Search


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

MMsINC code: MMs00859524

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C21H21N3O4/c1-14(24-20(26)17-4-2-3-5-18(17)21(24)27)19(25)22-15-6-8-16(9-7-15)23-10-12-28-13-11-23/h2-9,14H,10-13H2,1H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.659 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.47726	SlogP: 2.1464	Reactive groups: 0

Topological Properties
Globularity: 0.0507758	Sterimol/B1: 2.20161	Sterimol/B2: 3.60107	Sterimol/B3: 4.50957
Sterimol/B4: 7.4144	Sterimol/L: 18.9827

Surface and Volume Properties
Accessible surface: 635.233	Positive charged surface: 409.589	Negative charged surface: 225.643	Volume: 352.625
Hydrophobic surface: 495.093	Hydrophilic surface: 140.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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.