MMsINC Database Search


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MMsINC code: MMs02338955

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)C1CCCC1

InChI:

InChI=1/C15H15NO2/c17-15(18)12-9-14(10-5-1-2-6-10)16-13-8-4-3-7-11(12)13/h3-4,7-10H,1-2,5-6H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4342 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.8486	SlogP: 2.2559	Reactive groups: 0

Topological Properties
Globularity: 0.0724498	Sterimol/B1: 3.34395	Sterimol/B2: 3.40011	Sterimol/B3: 4.14482
Sterimol/B4: 5.74826	Sterimol/L: 13.357

Surface and Volume Properties
Accessible surface: 447.231	Positive charged surface: 261.072	Negative charged surface: 181.676	Volume: 236.125
Hydrophobic surface: 348.884	Hydrophilic surface: 98.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02338954
NCID-ZINC01712157