MMsINC Database Search


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MMsINC code: MMs02673189

Type: Ionized
Formula: C₁₈H₂₀NO₂-

SMILES:

O=C([O-])c1ccccc1NCc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H21NO2/c1-18(2,3)14-10-8-13(9-11-14)12-19-16-7-5-4-6-15(16)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5484 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -5.19867	SlogP: 3.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0662512	Sterimol/B1: 2.80203	Sterimol/B2: 2.92103	Sterimol/B3: 4.50306
Sterimol/B4: 6.16419	Sterimol/L: 16.6143

Surface and Volume Properties
Accessible surface: 546.147	Positive charged surface: 324.506	Negative charged surface: 221.641	Volume: 295.375
Hydrophobic surface: 417.233	Hydrophilic surface: 128.914

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

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Parent related molecule:

MMs02673188
PUBCHEM-ZINC00395707