MMsINC Database Search


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MMsINC code: MMs02647041

Type: Ionized
Formula: C₁₆H₁₇N₂O₂-

SMILES:

O=C([O-])c1ccccc1NCc1ccc(N(C)C)cc1

InChI:

InChI=1/C16H18N2O2/c1-18(2)13-9-7-12(8-10-13)11-17-15-6-4-3-5-14(15)16(19)20/h3-10,17H,11H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5819 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -3.1065	SlogP: 1.9946	Reactive groups: 0

Topological Properties
Globularity: 0.0710507	Sterimol/B1: 2.39528	Sterimol/B2: 4.10947	Sterimol/B3: 4.89029
Sterimol/B4: 5.01892	Sterimol/L: 16.6104

Surface and Volume Properties
Accessible surface: 524.191	Positive charged surface: 339.339	Negative charged surface: 184.853	Volume: 271
Hydrophobic surface: 438.15	Hydrophilic surface: 86.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs02647040
PUBCHEM-ZINC00258771