MMsINC Database Search


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MMsINC code: MMs01061957

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)NCc2n(ccc2)Cc2ccccc2)ccc1)CC

InChI:

InChI=1/C22H23N3O3/c1-2-28-21(26)18-10-6-11-19(14-18)24-22(27)23-15-20-12-7-13-25(20)16-17-8-4-3-5-9-17/h3-14H,2,15-16H2,1H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7082 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.16308	SlogP: 4.5676	Reactive groups: 0

Topological Properties
Globularity: 0.0325233	Sterimol/B1: 3.23183	Sterimol/B2: 3.79989	Sterimol/B3: 4.43087
Sterimol/B4: 6.47707	Sterimol/L: 18.9539

Surface and Volume Properties
Accessible surface: 658.169	Positive charged surface: 400.439	Negative charged surface: 257.73	Volume: 372.125
Hydrophobic surface: 516.682	Hydrophilic surface: 141.487

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