MMsINC Database Search


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MMsINC code: MMs01655369

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C22H23N3O3/c1-2-3-4-9-21(27)24-17-12-10-16(11-13-17)20(26)14-25-15-23-19-8-6-5-7-18(19)22(25)28/h5-8,10-13,15H,2-4,9,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6875 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -6.03787	SlogP: 4.2039	Reactive groups: 0

Topological Properties
Globularity: 0.0249322	Sterimol/B1: 2.44373	Sterimol/B2: 3.53303	Sterimol/B3: 3.66184
Sterimol/B4: 5.93035	Sterimol/L: 23.7716

Surface and Volume Properties
Accessible surface: 687.729	Positive charged surface: 447.742	Negative charged surface: 239.987	Volume: 370.125
Hydrophobic surface: 526.28	Hydrophilic surface: 161.449

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.