MMsINC Database Search


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

MMsINC code: MMs00484206

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

Oc1ccc(cc1)CC(N)C(=O)NC(Cc1ccccc1)C(=O)N

InChI:

InChI=1/C18H21N3O3/c19-15(10-13-6-8-14(22)9-7-13)18(24)21-16(17(20)23)11-12-4-2-1-3-5-12/h1-9,15-16,22H,10-11,19H2,(H2,20,23)(H,21,24)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8188 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.02982	SlogP: 0.47474	Reactive groups: 0

Topological Properties
Globularity: 0.102954	Sterimol/B1: 2.48563	Sterimol/B2: 3.76752	Sterimol/B3: 4.12415
Sterimol/B4: 9.16282	Sterimol/L: 16.0404

Surface and Volume Properties
Accessible surface: 594.773	Positive charged surface: 357.429	Negative charged surface: 237.344	Volume: 318
Hydrophobic surface: 379.57	Hydrophilic surface: 215.203

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00484207
BACHEM-ZINC02561130