MMsINC Database Search


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MMsINC code: MMs00913819

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O=C(Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)C1CCCCC1

InChI:

InChI=1/C22H29N3O/c1-16-14-21(25-12-6-3-7-13-25)24-20-11-10-18(15-19(16)20)23-22(26)17-8-4-2-5-9-17/h10-11,14-15,17H,2-9,12-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.098 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -5.49677	SlogP: 5.05232	Reactive groups: 0

Topological Properties
Globularity: 0.0319802	Sterimol/B1: 2.26875	Sterimol/B2: 3.53345	Sterimol/B3: 4.01978
Sterimol/B4: 7.49521	Sterimol/L: 20.103

Surface and Volume Properties
Accessible surface: 642.625	Positive charged surface: 483.995	Negative charged surface: 153.96	Volume: 361.125
Hydrophobic surface: 585.366	Hydrophilic surface: 57.259

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.