MMsINC Database Search


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MMsINC code: MMs00447568

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N(Cc1ccccc1)C)Cc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-20(13-15-10-6-3-7-11-15)18(23)19-16(17(21)22)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,19,23)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9274 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -3.3519	SlogP: 1.45557	Reactive groups: 0

Topological Properties
Globularity: 0.125736	Sterimol/B1: 2.5185	Sterimol/B2: 2.8517	Sterimol/B3: 4.52115
Sterimol/B4: 8.56935	Sterimol/L: 14.4701

Surface and Volume Properties
Accessible surface: 523.171	Positive charged surface: 311.695	Negative charged surface: 211.475	Volume: 310.125
Hydrophobic surface: 408.316	Hydrophilic surface: 114.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00447567
AURORAFEINCHEMIE-ZINC00543488