MMsINC Database Search


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MMsINC code: MMs03233200

Type: Neutral
Formula: C₂₂H₂₅N₃

SMILES:

n1c2c(n(CC)c1\C=N\c1ccc(cc1)C1CCCCC1)cccc2

InChI:

InChI=1/C22H25N3/c1-2-25-21-11-7-6-10-20(21)24-22(25)16-23-19-14-12-18(13-15-19)17-8-4-3-5-9-17/h6-7,10-17H,2-5,8-9H2,1H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7233 kcal/mol

Physical Properties
Molecular Weight: 331.463 g/mol	logS: -6.73034	SlogP: 6.1209	Reactive groups: 0

Topological Properties
Globularity: 0.0341866	Sterimol/B1: 2.54597	Sterimol/B2: 2.61148	Sterimol/B3: 4.15327
Sterimol/B4: 7.49352	Sterimol/L: 19.8743

Surface and Volume Properties
Accessible surface: 637.804	Positive charged surface: 425.132	Negative charged surface: 212.672	Volume: 351
Hydrophobic surface: 574.532	Hydrophilic surface: 63.272

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.