MMsINC Database Search


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MMsINC code: MMs00869121

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccccc1C(Nc1ncccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H21N3O/c1-15-21(16-9-3-5-11-18(16)24-15)22(25-20-13-7-8-14-23-20)17-10-4-6-12-19(17)26-2/h3-14,22,24H,1-2H3,(H,23,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1583 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.42393	SlogP: 5.17692	Reactive groups: 0

Topological Properties
Globularity: 0.402307	Sterimol/B1: 2.42746	Sterimol/B2: 4.48895	Sterimol/B3: 7.53116
Sterimol/B4: 8.3241	Sterimol/L: 14.2323

Surface and Volume Properties
Accessible surface: 588.247	Positive charged surface: 372.906	Negative charged surface: 211.815	Volume: 346.875
Hydrophobic surface: 533.533	Hydrophilic surface: 54.714

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.