MMsINC Database Search


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MMsINC code: MMs02792933

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccccc1NC(c1c2c([nH]c1C)cccc2)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.566 kcal/mol

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

Topological Properties
Globularity: 0.302057	Sterimol/B1: 2.39751	Sterimol/B2: 4.35025	Sterimol/B3: 7.52459
Sterimol/B4: 8.25149	Sterimol/L: 14.0224

Surface and Volume Properties
Accessible surface: 597.715	Positive charged surface: 389.551	Negative charged surface: 204.945	Volume: 344.25
Hydrophobic surface: 547.811	Hydrophilic surface: 49.904

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.