MMsINC Database Search


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MMsINC code: MMs02792516

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])Cc1ccccc1-c1ccc(NCC)cc1

InChI:

InChI=1/C16H17NO2/c1-2-17-14-9-7-12(8-10-14)15-6-4-3-5-13(15)11-16(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)=61.7622 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.22625	SlogP: 2.07777	Reactive groups: 0

Topological Properties
Globularity: 0.060514	Sterimol/B1: 3.31499	Sterimol/B2: 3.38294	Sterimol/B3: 4.74274
Sterimol/B4: 5.02168	Sterimol/L: 15.5611

Surface and Volume Properties
Accessible surface: 502.509	Positive charged surface: 295.681	Negative charged surface: 205.182	Volume: 257.875
Hydrophobic surface: 383.993	Hydrophilic surface: 118.516

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:

MMs02792515
PUBCHEM-ZINC01260098