MMsINC Database Search


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MMsINC code: MMs01309436

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC)c1cccc(C2n3c(nc4c3cccc4)-c3c(N2)cccc3)c1O

InChI:

InChI=1/C22H19N3O2/c1-2-27-19-13-7-9-15(20(19)26)22-23-16-10-4-3-8-14(16)21-24-17-11-5-6-12-18(17)25(21)22/h3-13,22-23,26H,2H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.675 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.99382	SlogP: 4.8755	Reactive groups: 0

Topological Properties
Globularity: 0.133644	Sterimol/B1: 3.80517	Sterimol/B2: 4.56077	Sterimol/B3: 5.91693
Sterimol/B4: 7.62608	Sterimol/L: 15.6716

Surface and Volume Properties
Accessible surface: 605.274	Positive charged surface: 378.706	Negative charged surface: 226.567	Volume: 342.125
Hydrophobic surface: 498.151	Hydrophilic surface: 107.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.