MMsINC Database Search


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MMsINC code: MMs02898690

Type: Ionized
Formula: C₁₈H₁₈NO₂-

SMILES:

O=C([O-])Cc1ccc(\N=C\c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C18H19NO2/c1-13(2)16-7-3-15(4-8-16)12-19-17-9-5-14(6-10-17)11-18(20)21/h3-10,12-13H,11H2,1-2H3,(H,20,21)/p-1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0669 kcal/mol

Physical Properties
Molecular Weight: 280.347 g/mol	logS: -5.1053	SlogP: 2.85297	Reactive groups: 0

Topological Properties
Globularity: 0.0468412	Sterimol/B1: 2.39558	Sterimol/B2: 2.85762	Sterimol/B3: 4.57458
Sterimol/B4: 4.90116	Sterimol/L: 18.1087

Surface and Volume Properties
Accessible surface: 566.604	Positive charged surface: 331.069	Negative charged surface: 235.535	Volume: 291
Hydrophobic surface: 429.107	Hydrophilic surface: 137.497

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:

MMs02898689
PUBCHEM-ZINC02546381