MMsINC Database Search


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MMsINC code: MMs01340860

Type: Ionized
Formula: C₁₅H₁₆NO₂-

SMILES:

O=C([O-])c1c2c(nc(CCC)c1CC)cccc2

InChI:

InChI=1/C15H17NO2/c1-3-7-12-10(4-2)14(15(17)18)11-8-5-6-9-13(11)16-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3625 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -3.90934	SlogP: 2.11314	Reactive groups: 0

Topological Properties
Globularity: 0.0903092	Sterimol/B1: 2.90484	Sterimol/B2: 3.37655	Sterimol/B3: 3.74653
Sterimol/B4: 6.83065	Sterimol/L: 13.133

Surface and Volume Properties
Accessible surface: 469.389	Positive charged surface: 263.85	Negative charged surface: 200.36	Volume: 246.75
Hydrophobic surface: 345.017	Hydrophilic surface: 124.372

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:

MMs01340859
ENAMINE-ZINC03268239