MMsINC Database Search


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MMsINC code: MMs03375944

Type: Ionized
Formula: C₂₀H₁₆NO₂-

SMILES:

O=C([O-])c1c2c3CC(C=Cc3ccc2nc2c1cccc2)(C)C

InChI:

InChI=1/C20H17NO2/c1-20(2)10-9-12-7-8-16-17(14(12)11-20)18(19(22)23)13-5-3-4-6-15(13)21-16/h3-10H,11H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7476 kcal/mol

Physical Properties
Molecular Weight: 302.353 g/mol	logS: -6.25246	SlogP: 3.34697	Reactive groups: 0

Topological Properties
Globularity: 0.0568631	Sterimol/B1: 2.01238	Sterimol/B2: 3.9247	Sterimol/B3: 5.1224
Sterimol/B4: 6.12142	Sterimol/L: 14.7815

Surface and Volume Properties
Accessible surface: 511.647	Positive charged surface: 273.048	Negative charged surface: 228.833	Volume: 295
Hydrophobic surface: 384.958	Hydrophilic surface: 126.689

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:

MMs03375943
PUBCHEM-ZINC05762565