MMsINC Database Search


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MMsINC code: MMs01198385

Type: Ionized
Formula: C₂₁H₂₂NO₂-

SMILES:

O=C([O-])CC(c1ccc(cc1C)C)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C21H23NO2/c1-4-15-6-5-7-17-19(12-22-21(15)17)18(11-20(23)24)16-9-8-13(2)10-14(16)3/h5-10,12,18,22H,4,11H2,1-3H3,(H,23,24)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0616 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -5.11401	SlogP: 3.61901	Reactive groups: 0

Topological Properties
Globularity: 0.194848	Sterimol/B1: 2.15726	Sterimol/B2: 3.56083	Sterimol/B3: 4.97397
Sterimol/B4: 9.02271	Sterimol/L: 14.9299

Surface and Volume Properties
Accessible surface: 577.569	Positive charged surface: 336.893	Negative charged surface: 239.864	Volume: 331.5
Hydrophobic surface: 444.426	Hydrophilic surface: 133.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01198384
COMGENEX-ZINC06739503