MMsINC Database Search


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MMsINC code: MMs01239514

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccc(NC(c2c3c([nH]c2C)cccc3)c2ccncc2)cc1

InChI:

InChI=1/C22H21N3O/c1-15-21(19-5-3-4-6-20(19)24-15)22(16-11-13-23-14-12-16)25-17-7-9-18(26-2)10-8-17/h3-14,22,24-25H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.967 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.11267	SlogP: 5.17692	Reactive groups: 0

Topological Properties
Globularity: 0.219796	Sterimol/B1: 2.3734	Sterimol/B2: 3.04817	Sterimol/B3: 7.26331
Sterimol/B4: 8.13761	Sterimol/L: 16.5411

Surface and Volume Properties
Accessible surface: 600.539	Positive charged surface: 404.456	Negative charged surface: 192.948	Volume: 346.625
Hydrophobic surface: 541.406	Hydrophilic surface: 59.133

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.