MMsINC Database Search


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

MMsINC code: MMs00333801

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CCN(CC1)C)C(OC)=O

InChI:

InChI=1/C18H21N3O4/c1-20-7-9-21(10-8-20)15-6-5-13(18(23)24-2)12-14(15)19-17(22)16-4-3-11-25-16/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.764 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.46231	SlogP: 2.0703	Reactive groups: 0

Topological Properties
Globularity: 0.0670305	Sterimol/B1: 2.46832	Sterimol/B2: 3.54784	Sterimol/B3: 3.66895
Sterimol/B4: 10.7387	Sterimol/L: 15.7495

Surface and Volume Properties
Accessible surface: 611.247	Positive charged surface: 448.045	Negative charged surface: 163.201	Volume: 326.125
Hydrophobic surface: 516.99	Hydrophilic surface: 94.257

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

MMs00333802
ASINEX-ZINC04412463