MMsINC Database Search


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MMsINC code: MMs01343858

Type: Ionized
Formula: C₁₅H₁₈NO₂-

SMILES:

O=C([O-])c1ccccc1NCCC=1CCCCC=1

InChI:

InChI=1/C15H19NO2/c17-15(18)13-8-4-5-9-14(13)16-11-10-12-6-2-1-3-7-12/h4-6,8-9,16H,1-3,7,10-11H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3737 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -3.37854	SlogP: 2.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0628988	Sterimol/B1: 3.30267	Sterimol/B2: 3.40488	Sterimol/B3: 3.61466
Sterimol/B4: 5.96037	Sterimol/L: 15.1681

Surface and Volume Properties
Accessible surface: 496.249	Positive charged surface: 316.598	Negative charged surface: 179.652	Volume: 250.625
Hydrophobic surface: 398.998	Hydrophilic surface: 97.251

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:

MMs01343857
ENAMINE-ZINC03273266