MMsINC Database Search


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MMsINC code: MMs02662363

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])c1ccc(NCc2ccc(cc2)CC)cc1

InChI:

InChI=1/C16H17NO2/c1-2-12-3-5-13(6-4-12)11-17-15-9-7-14(8-10-15)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4176 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.16823	SlogP: 2.49097	Reactive groups: 0

Topological Properties
Globularity: 0.0443451	Sterimol/B1: 3.15074	Sterimol/B2: 3.59894	Sterimol/B3: 3.68948
Sterimol/B4: 4.12729	Sterimol/L: 18.0288

Surface and Volume Properties
Accessible surface: 519.292	Positive charged surface: 294.021	Negative charged surface: 225.271	Volume: 262
Hydrophobic surface: 391.4	Hydrophilic surface: 127.892

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:

MMs02662362
PUBCHEM-ZINC00359930