MMsINC Database Search


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MMsINC code: MMs02360934

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C([O-])c1ccc(cc1)Cc1ccc(NC(=O)CCC(C)C)cc1

InChI:

InChI=1/C20H23NO3/c1-14(2)3-12-19(22)21-18-10-6-16(7-11-18)13-15-4-8-17(9-5-15)20(23)24/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3731 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -5.68799	SlogP: 3.01557	Reactive groups: 0

Topological Properties
Globularity: 0.0501835	Sterimol/B1: 3.18866	Sterimol/B2: 3.4844	Sterimol/B3: 4.14817
Sterimol/B4: 6.05316	Sterimol/L: 20.0617

Surface and Volume Properties
Accessible surface: 627.459	Positive charged surface: 375.875	Negative charged surface: 251.584	Volume: 334.125
Hydrophobic surface: 453.978	Hydrophilic surface: 173.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02360933
NCID-ZINC01746767