MMsINC Database Search


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MMsINC code: MMs01892313

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])c1c2c(cccc2)c(nc1)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H21NO2/c22-19(23)17-11-21-18(16-4-2-1-3-15(16)17)20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,11-14H,5-10H2,(H,22,23)/p-1/t12-,13+,14-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8218 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -5.93837	SlogP: 3.0661	Reactive groups: 0

Topological Properties
Globularity: 0.117708	Sterimol/B1: 2.99796	Sterimol/B2: 3.60867	Sterimol/B3: 3.70798
Sterimol/B4: 7.17955	Sterimol/L: 13.5195

Surface and Volume Properties
Accessible surface: 502.49	Positive charged surface: 329.614	Negative charged surface: 163.444	Volume: 299
Hydrophobic surface: 417.802	Hydrophilic surface: 84.688

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:

MMs01892312
IBS-ZINC04769808