MMsINC Database Search


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MMsINC code: MMs03072955

Type: Ionized
Formula: C₂₀H₂₀NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)CC)CC

InChI:

InChI=1/C20H21NO2/c1-3-13-5-8-15(9-6-13)20-17(12-19(22)23)16-11-14(4-2)7-10-18(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)=52.6833 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -6.33956	SlogP: 3.25201	Reactive groups: 0

Topological Properties
Globularity: 0.0426122	Sterimol/B1: 2.46997	Sterimol/B2: 4.22224	Sterimol/B3: 4.24328
Sterimol/B4: 5.90727	Sterimol/L: 18.115

Surface and Volume Properties
Accessible surface: 572.028	Positive charged surface: 340.727	Negative charged surface: 226.846	Volume: 316.75
Hydrophobic surface: 435.955	Hydrophilic surface: 136.073

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:

MMs03072954
PUBCHEM-ZINC03759818