MMsINC Database Search


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MMsINC code: MMs00688389

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C(C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)C)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-15(27-18-10-3-2-4-11-18)22(26)23-17-9-7-8-16(14-17)21-24-19-12-5-6-13-20(19)25-21/h2-15H,1H3,(H,23,26)(H,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.903 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.86426	SlogP: 4.6359	Reactive groups: 0

Topological Properties
Globularity: 0.0179912	Sterimol/B1: 2.52164	Sterimol/B2: 4.00599	Sterimol/B3: 4.56526
Sterimol/B4: 7.80938	Sterimol/L: 18.7597

Surface and Volume Properties
Accessible surface: 646.66	Positive charged surface: 364.34	Negative charged surface: 282.32	Volume: 345.25
Hydrophobic surface: 547.558	Hydrophilic surface: 99.102

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.