MMsINC Database Search


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MMsINC code: MMs00699478

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)C)cc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0693 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.25472	SlogP: 4.20422	Reactive groups: 0

Topological Properties
Globularity: 0.0104537	Sterimol/B1: 2.47915	Sterimol/B2: 2.53563	Sterimol/B3: 2.99981
Sterimol/B4: 5.4437	Sterimol/L: 22.1983

Surface and Volume Properties
Accessible surface: 618.078	Positive charged surface: 387.28	Negative charged surface: 230.799	Volume: 316.25
Hydrophobic surface: 518.914	Hydrophilic surface: 99.164

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.