MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03067385

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)CC)c(ccc2)CC

InChI:

InChI=1/C20H21NO2/c1-3-13-8-10-15(11-9-13)20-17(12-18(22)23)16-7-5-6-14(4-2)19(16)21-20/h5-11,21H,3-4,12H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0533 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -6.02611	SlogP: 3.25201	Reactive groups: 0

Topological Properties
Globularity: 0.0529767	Sterimol/B1: 2.48952	Sterimol/B2: 3.87086	Sterimol/B3: 4.46693
Sterimol/B4: 7.79626	Sterimol/L: 15.7726

Surface and Volume Properties
Accessible surface: 567.317	Positive charged surface: 332.225	Negative charged surface: 229.642	Volume: 316.375
Hydrophobic surface: 440.131	Hydrophilic surface: 127.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs03067384
PUBCHEM-ZINC03742466