MMsINC Database Search


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MMsINC code: MMs02569799

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O=C([O-])c1cc(NCC(=O)Nc2ccc(cc2)CC)ccc1

InChI:

InChI=1/C17H18N2O3/c1-2-12-6-8-14(9-7-12)19-16(20)11-18-15-5-3-4-13(10-15)17(21)22/h3-10,18H,2,11H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9294 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.39676	SlogP: 1.66307	Reactive groups: 0

Topological Properties
Globularity: 0.0113855	Sterimol/B1: 2.08486	Sterimol/B2: 3.46455	Sterimol/B3: 4.30294
Sterimol/B4: 4.69965	Sterimol/L: 20.0375

Surface and Volume Properties
Accessible surface: 567.257	Positive charged surface: 319.652	Negative charged surface: 247.604	Volume: 291.625
Hydrophobic surface: 393.63	Hydrophilic surface: 173.627

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

MMs02569798
OTAVA-ZINC01935223