MMsINC Database Search


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MMsINC code: MMs03072009

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CCCC)-c1ccc(cc1)C

InChI:

InChI=1/C21H21NO2/c1-3-4-5-15-8-11-19-17(12-15)18(21(23)24)13-20(22-19)16-9-6-14(2)7-10-16/h6-13H,3-5H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4728 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -7.09195	SlogP: 3.91629	Reactive groups: 0

Topological Properties
Globularity: 0.0327492	Sterimol/B1: 2.22331	Sterimol/B2: 3.50219	Sterimol/B3: 4.7393
Sterimol/B4: 6.27659	Sterimol/L: 19.6414

Surface and Volume Properties
Accessible surface: 607.737	Positive charged surface: 350.729	Negative charged surface: 246.997	Volume: 325.375
Hydrophobic surface: 485.099	Hydrophilic surface: 122.638

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

search links for this molecule:

Parent related molecule:

MMs03072008
PUBCHEM-ZINC03757442