MMsINC Database Search


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MMsINC code: MMs00707054

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CCC)c1ccc(N2C(=O)C(NCc3ccccc3)CC2=O)cc1

InChI:

InChI=1/C20H22N2O3/c1-2-12-25-17-10-8-16(9-11-17)22-19(23)13-18(20(22)24)21-14-15-6-4-3-5-7-15/h3-11,18,21H,2,12-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7197 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.01325	SlogP: 3.1635	Reactive groups: 0

Topological Properties
Globularity: 0.0444312	Sterimol/B1: 3.18503	Sterimol/B2: 3.60423	Sterimol/B3: 4.4234
Sterimol/B4: 7.08626	Sterimol/L: 20.0334

Surface and Volume Properties
Accessible surface: 640.807	Positive charged surface: 398.015	Negative charged surface: 242.792	Volume: 335.875
Hydrophobic surface: 525.579	Hydrophilic surface: 115.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.