MMsINC Database Search


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MMsINC code: MMs01996240

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

o1c2ncnc(N(CC)CC)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H21N3O/c1-3-25(4-2)21-19-18(16-11-7-5-8-12-16)20(17-13-9-6-10-14-17)26-22(19)24-15-23-21/h5-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.887 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -8.21222	SlogP: 5.403	Reactive groups: 0

Topological Properties
Globularity: 0.173467	Sterimol/B1: 2.54851	Sterimol/B2: 4.47776	Sterimol/B3: 5.83787
Sterimol/B4: 7.71158	Sterimol/L: 14.0645

Surface and Volume Properties
Accessible surface: 569.846	Positive charged surface: 381.691	Negative charged surface: 186.287	Volume: 348
Hydrophobic surface: 440.298	Hydrophilic surface: 129.548

Pharmacophoric Properties
Hydrogen bond donors: 0	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.