MMsINC Database Search


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

MMsINC code: MMs00847701

Type: Neutral
Formula: C₁₈H₂₇N₃O₄

SMILES:

O(C)c1cc(OC)ccc1CNC(=O)C1CCCN(C1)C(=O)N(C)C

InChI:

InChI=1/C18H27N3O4/c1-20(2)18(23)21-9-5-6-14(12-21)17(22)19-11-13-7-8-15(24-3)10-16(13)25-4/h7-8,10,14H,5-6,9,11-12H2,1-4H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8379 kcal/mol

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -1.74244	SlogP: 1.98	Reactive groups: 0

Topological Properties
Globularity: 0.133528	Sterimol/B1: 2.3388	Sterimol/B2: 3.24122	Sterimol/B3: 5.5368
Sterimol/B4: 8.45664	Sterimol/L: 15.9386

Surface and Volume Properties
Accessible surface: 629.896	Positive charged surface: 524.395	Negative charged surface: 105.501	Volume: 343.625
Hydrophobic surface: 550.229	Hydrophilic surface: 79.667

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.