MMsINC Database Search


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MMsINC code: MMs01346250

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C(=C/c1cc(O)ccc1)\C#N

InChI:

InChI=1/C20H20N2O4/c1-25-18-7-6-14(12-19(18)26-2)8-9-22-20(24)16(13-21)10-15-4-3-5-17(23)11-15/h3-7,10-12,23H,8-9H2,1-2H3,(H,22,24)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.506 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.99197	SlogP: 2.67525	Reactive groups: 0

Topological Properties
Globularity: 0.0366426	Sterimol/B1: 2.27158	Sterimol/B2: 3.23427	Sterimol/B3: 4.38301
Sterimol/B4: 7.0553	Sterimol/L: 20.8113

Surface and Volume Properties
Accessible surface: 647.944	Positive charged surface: 431.506	Negative charged surface: 216.438	Volume: 341.125
Hydrophobic surface: 484.804	Hydrophilic surface: 163.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.