MMsINC Database Search


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MMsINC code: MMs02697046

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(CC)c1ccc(Nc2nc3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C22H21N3O/c1-2-26-19-14-12-18(13-15-19)23-22-24-20-10-6-7-11-21(20)25(22)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2014 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.06614	SlogP: 5.4933	Reactive groups: 0

Topological Properties
Globularity: 0.0651923	Sterimol/B1: 3.15992	Sterimol/B2: 4.27154	Sterimol/B3: 5.95353
Sterimol/B4: 6.46376	Sterimol/L: 17.3772

Surface and Volume Properties
Accessible surface: 621.286	Positive charged surface: 383.373	Negative charged surface: 237.913	Volume: 347.125
Hydrophobic surface: 556.762	Hydrophilic surface: 64.524

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

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.