MMsINC Database Search


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MMsINC code: MMs00902600

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C18H16N2O2/c1-2-12-7-3-5-9-15(12)19-17-11-14(18(21)22)13-8-4-6-10-16(13)20-17/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6212 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.81054	SlogP: 2.90427	Reactive groups: 0

Topological Properties
Globularity: 0.0290864	Sterimol/B1: 2.78274	Sterimol/B2: 3.25163	Sterimol/B3: 3.64492
Sterimol/B4: 7.32718	Sterimol/L: 14.5943

Surface and Volume Properties
Accessible surface: 534.234	Positive charged surface: 277.525	Negative charged surface: 250.857	Volume: 285.125
Hydrophobic surface: 408.991	Hydrophilic surface: 125.243

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:

MMs00902599
CHEMDIV-ZINC03018333