MMsINC Database Search


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MMsINC code: MMs03322208

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

Oc1ccccc1\C=C/1\C(=O)CC2N(CCc3c2cccc3)C\1=O

InChI:

InChI=1/C20H17NO3/c22-18-8-4-2-6-14(18)11-16-19(23)12-17-15-7-3-1-5-13(15)9-10-21(17)20(16)24/h1-8,11,17,22H,9-10,12H2/b16-11+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4307 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -3.89236	SlogP: 2.96987	Reactive groups: 1

Topological Properties
Globularity: 0.0583614	Sterimol/B1: 2.097	Sterimol/B2: 3.43615	Sterimol/B3: 4.56508
Sterimol/B4: 6.29844	Sterimol/L: 15.4378

Surface and Volume Properties
Accessible surface: 531.459	Positive charged surface: 311.071	Negative charged surface: 220.388	Volume: 301.75
Hydrophobic surface: 425.353	Hydrophilic surface: 106.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.