MMsINC Database Search


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MMsINC code: MMs01348947

Type: Tautomer
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(cc1)CC(N(C)C)C(=O)c1ccccc1)C

InChI:

InChI=1/C19H21NO3/c1-20(2)17(18(21)15-7-5-4-6-8-15)13-14-9-11-16(12-10-14)19(22)23-3/h4-12,17H,13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.505 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.79878	SlogP: 2.82877	Reactive groups: 0

Topological Properties
Globularity: 0.121637	Sterimol/B1: 2.28547	Sterimol/B2: 3.1814	Sterimol/B3: 4.28642
Sterimol/B4: 9.01998	Sterimol/L: 15.3948

Surface and Volume Properties
Accessible surface: 558.18	Positive charged surface: 388.111	Negative charged surface: 170.068	Volume: 313.75
Hydrophobic surface: 504.441	Hydrophilic surface: 53.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01348946
ENAMINE-ZINC03282773