MMsINC Database Search


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

MMsINC code: MMs02257522

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1943 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.10905	SlogP: 1.36844	Reactive groups: 0

Topological Properties
Globularity: 0.119661	Sterimol/B1: 3.38382	Sterimol/B2: 4.11786	Sterimol/B3: 5.38073
Sterimol/B4: 6.00156	Sterimol/L: 14.3005

Surface and Volume Properties
Accessible surface: 561.278	Positive charged surface: 323.703	Negative charged surface: 237.574	Volume: 308.875
Hydrophobic surface: 401.531	Hydrophilic surface: 159.747

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: no related molecules available.