MMsINC Database Search


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MMsINC code: MMs02851924

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

Oc1ccc(N2N(C(=O)C(CCCCC)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H22N2O3/c1-2-3-5-10-18-19(24)21(15-8-6-4-7-9-15)22(20(18)25)16-11-13-17(23)14-12-16/h4,6-9,11-14,18,23H,2-3,5,10H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2314 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.4148	SlogP: 3.8835	Reactive groups: 0

Topological Properties
Globularity: 0.0695125	Sterimol/B1: 2.87572	Sterimol/B2: 4.50497	Sterimol/B3: 4.78244
Sterimol/B4: 6.16929	Sterimol/L: 17.3483

Surface and Volume Properties
Accessible surface: 604.298	Positive charged surface: 390.11	Negative charged surface: 214.188	Volume: 333.375
Hydrophobic surface: 471.455	Hydrophilic surface: 132.843

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.