MMsINC Database Search


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MMsINC code: MMs00883847

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O1c2c(C3N(NC(=C3)c3ccc(cc3)C)C1c1ccncc1)cccc2

InChI:

InChI=1/C22H19N3O/c1-15-6-8-16(9-7-15)19-14-20-18-4-2-3-5-21(18)26-22(25(20)24-19)17-10-12-23-13-11-17/h2-14,20,22,24H,1H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.205 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.26842	SlogP: 4.57462	Reactive groups: 0

Topological Properties
Globularity: 0.0792235	Sterimol/B1: 3.53977	Sterimol/B2: 3.805	Sterimol/B3: 5.64294
Sterimol/B4: 5.9513	Sterimol/L: 15.6144

Surface and Volume Properties
Accessible surface: 584.187	Positive charged surface: 361.722	Negative charged surface: 222.465	Volume: 336.25
Hydrophobic surface: 529.69	Hydrophilic surface: 54.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.