MMsINC Database Search


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MMsINC code: MMs01715476

Type: Ionized
Formula: C₁₄H₁₇N₂O₂-

SMILES:

O=C([O-])c1ccc(NN=C2CCCCCC2)cc1

InChI:

InChI=1/C14H18N2O2/c17-14(18)11-7-9-13(10-8-11)16-15-12-5-3-1-2-4-6-12/h7-10,16H,1-6H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9038 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -3.11432	SlogP: 2.1722	Reactive groups: 0

Topological Properties
Globularity: 0.0396724	Sterimol/B1: 2.92614	Sterimol/B2: 3.10707	Sterimol/B3: 3.30446
Sterimol/B4: 5.15994	Sterimol/L: 15.6923

Surface and Volume Properties
Accessible surface: 480.548	Positive charged surface: 291.924	Negative charged surface: 188.624	Volume: 245.5
Hydrophobic surface: 375.361	Hydrophilic surface: 105.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01715475
ENAMINE-ZINC06943087