MMsINC Database Search


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MMsINC code: MMs02330738

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H22N2O3/c23-19(17-9-5-2-6-10-17)21-18(15-16-7-3-1-4-8-16)20(24)22-11-13-25-14-12-22/h1-10,18H,11-15H2,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.245 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.71844	SlogP: 1.88647	Reactive groups: 0

Topological Properties
Globularity: 0.116428	Sterimol/B1: 2.35252	Sterimol/B2: 3.43509	Sterimol/B3: 3.86537
Sterimol/B4: 9.2714	Sterimol/L: 15.2924

Surface and Volume Properties
Accessible surface: 596.313	Positive charged surface: 370.015	Negative charged surface: 226.298	Volume: 333.5
Hydrophobic surface: 530.224	Hydrophilic surface: 66.089

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.