MMsINC Database Search


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MMsINC code: MMs00597445

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C21H19NO3/c1-24-18-11-9-15(12-19(18)25-2)21(23)22-17-10-8-14-7-6-13-4-3-5-16(17)20(13)14/h3-5,8-12H,6-7H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.2 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -6.17931	SlogP: 4.20784	Reactive groups: 0

Topological Properties
Globularity: 0.0191093	Sterimol/B1: 2.46126	Sterimol/B2: 2.82088	Sterimol/B3: 3.50061
Sterimol/B4: 7.45071	Sterimol/L: 17.2682

Surface and Volume Properties
Accessible surface: 596.938	Positive charged surface: 402.071	Negative charged surface: 184.137	Volume: 322.375
Hydrophobic surface: 548.044	Hydrophilic surface: 48.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.