MMsINC Database Search


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MMsINC code: MMs03071861

Type: Ionized
Formula: C₁₆H₁₈NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)CC

InChI:

InChI=1/C16H19NO2/c1-4-10(3)11-6-7-15-13(8-11)14(16(18)19)9-12(5-2)17-15/h6-10H,4-5H2,1-3H3,(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3408 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -4.73801	SlogP: 2.67417	Reactive groups: 0

Topological Properties
Globularity: 0.0782387	Sterimol/B1: 2.70788	Sterimol/B2: 3.40468	Sterimol/B3: 4.91393
Sterimol/B4: 6.40587	Sterimol/L: 15.2095

Surface and Volume Properties
Accessible surface: 507.101	Positive charged surface: 308.867	Negative charged surface: 192.672	Volume: 264.375
Hydrophobic surface: 350.601	Hydrophilic surface: 156.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03071860
PUBCHEM-ZINC03757298