MMsINC Database Search


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MMsINC code: MMs00630569

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7237 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.4644	SlogP: 5.3027	Reactive groups: 0

Topological Properties
Globularity: 0.0302326	Sterimol/B1: 2.62537	Sterimol/B2: 4.41371	Sterimol/B3: 4.49573
Sterimol/B4: 4.51825	Sterimol/L: 21.628

Surface and Volume Properties
Accessible surface: 653.635	Positive charged surface: 405.022	Negative charged surface: 248.613	Volume: 348.25
Hydrophobic surface: 575.456	Hydrophilic surface: 78.179

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.