MMsINC Database Search


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MMsINC code: MMs01246077

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccccc1)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C20H22N2O4/c1-14(2)16-10-6-7-11-17(16)22-18(23)13-26-19(24)12-21-20(25)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.111 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.12652	SlogP: 2.7217	Reactive groups: 1

Topological Properties
Globularity: 0.0169959	Sterimol/B1: 2.45797	Sterimol/B2: 2.56849	Sterimol/B3: 4.74425
Sterimol/B4: 7.46754	Sterimol/L: 20.5504

Surface and Volume Properties
Accessible surface: 662.644	Positive charged surface: 399.726	Negative charged surface: 262.918	Volume: 345
Hydrophobic surface: 495.509	Hydrophilic surface: 167.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.