MMsINC Database Search


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MMsINC code: MMs00841955

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])c1c2c(nc(-c3ccc(cc3)C)c1CC)cccc2

InChI:

InChI=1/C19H17NO2/c1-3-14-17(19(21)22)15-6-4-5-7-16(15)20-18(14)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4652 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -5.74806	SlogP: 3.13609	Reactive groups: 0

Topological Properties
Globularity: 0.0880345	Sterimol/B1: 2.41074	Sterimol/B2: 2.64445	Sterimol/B3: 4.67363
Sterimol/B4: 8.08271	Sterimol/L: 15.11

Surface and Volume Properties
Accessible surface: 528.85	Positive charged surface: 277.899	Negative charged surface: 244.738	Volume: 289.125
Hydrophobic surface: 425.11	Hydrophilic surface: 103.74

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:

MMs00841954
CHEMDIV-ZINC00216545