MMsINC Database Search


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MMsINC code: MMs01794748

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1

InChI:

InChI=1/C22H19N3O2/c26-22(25-10-12-27-13-11-25)19-14-17-16-8-4-5-9-18(16)23-21(17)20(24-19)15-6-2-1-3-7-15/h1-9,14,23H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.677 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.14304	SlogP: 3.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0487739	Sterimol/B1: 2.56274	Sterimol/B2: 2.94991	Sterimol/B3: 3.66185
Sterimol/B4: 10.2735	Sterimol/L: 16.1927

Surface and Volume Properties
Accessible surface: 596.254	Positive charged surface: 368.72	Negative charged surface: 213.137	Volume: 341.625
Hydrophobic surface: 526.305	Hydrophilic surface: 69.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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.