MMsINC Database Search


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MMsINC code: MMs01710803

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(CCNC(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O3/c26-22(24-15-16-28-21-9-5-2-6-10-21)17-25-23(27)20-13-11-19(12-14-20)18-7-3-1-4-8-18/h1-14H,15-17H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.92 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.97468	SlogP: 3.2786	Reactive groups: 0

Topological Properties
Globularity: 0.015538	Sterimol/B1: 3.20973	Sterimol/B2: 3.47013	Sterimol/B3: 3.60443
Sterimol/B4: 5.08304	Sterimol/L: 24.4135

Surface and Volume Properties
Accessible surface: 704.499	Positive charged surface: 392.777	Negative charged surface: 300.65	Volume: 367.125
Hydrophobic surface: 606.299	Hydrophilic surface: 98.2

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.