MMsINC Database Search


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MMsINC code: MMs00524179

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C21H19N3O2/c1-26-16-7-9-19-17(12-16)15(13-23-19)10-11-22-21(25)20-8-6-14-4-2-3-5-18(14)24-20/h2-9,12-13,23H,10-11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9453 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.44212	SlogP: 3.69717	Reactive groups: 0

Topological Properties
Globularity: 0.0657497	Sterimol/B1: 2.5661	Sterimol/B2: 4.36981	Sterimol/B3: 4.82437
Sterimol/B4: 8.55144	Sterimol/L: 18.6725

Surface and Volume Properties
Accessible surface: 633.578	Positive charged surface: 399.671	Negative charged surface: 223.384	Volume: 335.875
Hydrophobic surface: 504.678	Hydrophilic surface: 128.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.