MMsINC Database Search


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MMsINC code: MMs00855080

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(C)c1cc(ccc1)C1(n2c(nc3c2cccc3)-c2c(N1)cccc2)C

InChI:

InChI=1/C22H19N3O/c1-22(15-8-7-9-16(14-15)26-2)24-18-11-4-3-10-17(18)21-23-19-12-5-6-13-20(19)25(21)22/h3-14,24H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.477 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.531	SlogP: 5.1699	Reactive groups: 0

Topological Properties
Globularity: 0.207549	Sterimol/B1: 2.15723	Sterimol/B2: 3.86849	Sterimol/B3: 6.02783
Sterimol/B4: 7.64536	Sterimol/L: 15.1129

Surface and Volume Properties
Accessible surface: 572.406	Positive charged surface: 356.514	Negative charged surface: 215.893	Volume: 336.125
Hydrophobic surface: 513.378	Hydrophilic surface: 59.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.