MMsINC Database Search


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

MMsINC code: MMs01891998

Type: Neutral
Formula: C₁₈H₂₇N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCCCN(C)C)cc1)CCCC

InChI:

InChI=1/C18H27N3O4/c1-4-5-13-25-18(24)14-7-9-15(10-8-14)20-17(23)16(22)19-11-6-12-21(2)3/h7-10H,4-6,11-13H2,1-3H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3267 kcal/mol

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -3.28513	SlogP: 1.6499	Reactive groups: 0

Topological Properties
Globularity: 0.0163339	Sterimol/B1: 2.71284	Sterimol/B2: 3.7135	Sterimol/B3: 4.02693
Sterimol/B4: 4.16535	Sterimol/L: 25.3249

Surface and Volume Properties
Accessible surface: 705.182	Positive charged surface: 528.292	Negative charged surface: 176.89	Volume: 350.25
Hydrophobic surface: 541.743	Hydrophilic surface: 163.439

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01891999
IBS-ZINC04763650