MMsINC Database Search


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MMsINC code: MMs00183021

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(-c2ccccc2)c(NC=C(C(=O)C)C(=O)C)c1

InChI:

InChI=1/C22H21N3O3/c1-15(26)20(16(2)27)14-23-22-13-21(17-9-11-19(28-3)12-10-17)24-25(22)18-7-5-4-6-8-18/h4-14,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.044 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.05165	SlogP: 4.0217	Reactive groups: 1

Topological Properties
Globularity: 0.0233921	Sterimol/B1: 2.35694	Sterimol/B2: 4.02197	Sterimol/B3: 4.8863
Sterimol/B4: 8.85472	Sterimol/L: 17.682

Surface and Volume Properties
Accessible surface: 658.453	Positive charged surface: 366.635	Negative charged surface: 291.818	Volume: 365.75
Hydrophobic surface: 564.482	Hydrophilic surface: 93.971

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