MMsINC Database Search


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MMsINC code: MMs00497369

Type: Ionized
Formula: C₁₈H₁₉N₂O₂-

SMILES:

O=C([O-])c1cc(\N=C\c2ccc(N(CC)CC)cc2)ccc1

InChI:

InChI=1/C18H20N2O2/c1-3-20(4-2)17-10-8-14(9-11-17)13-19-16-7-5-6-15(12-16)18(21)22/h5-13H,3-4H2,1-2H3,(H,21,22)/p-1/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.792 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -4.1213	SlogP: 2.6469	Reactive groups: 0

Topological Properties
Globularity: 0.0398547	Sterimol/B1: 2.1696	Sterimol/B2: 3.3559	Sterimol/B3: 3.37079
Sterimol/B4: 6.65955	Sterimol/L: 17.0202

Surface and Volume Properties
Accessible surface: 574.257	Positive charged surface: 340.159	Negative charged surface: 234.098	Volume: 304.5
Hydrophobic surface: 416.281	Hydrophilic surface: 157.976

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

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Parent related molecule:

MMs00497368
CHEMBLOCK-ZINC00098662