MMsINC Database Search


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MMsINC code: MMs00574601

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)Cc1ccc(NC(=O)c2ccc(cc2)CC)cc1)CC

InChI:

InChI=1/C19H21NO3/c1-3-14-5-9-16(10-6-14)19(22)20-17-11-7-15(8-12-17)13-18(21)23-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3852 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.11442	SlogP: 3.60684	Reactive groups: 1

Topological Properties
Globularity: 0.02584	Sterimol/B1: 3.03227	Sterimol/B2: 3.10248	Sterimol/B3: 3.87109
Sterimol/B4: 4.53822	Sterimol/L: 21.6769

Surface and Volume Properties
Accessible surface: 617.877	Positive charged surface: 399.91	Negative charged surface: 217.967	Volume: 316.375
Hydrophobic surface: 498.727	Hydrophilic surface: 119.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.