MMsINC Database Search


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MMsINC code: MMs01750564

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1c2nc3c(nc2n(CCC(C)C)c1-c1ccccc1C)cccc3

InChI:

InChI=1/C21H22N4/c1-14(2)12-13-25-20(16-9-5-4-8-15(16)3)24-19-21(25)23-18-11-7-6-10-17(18)22-19/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0162 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -8.19091	SlogP: 5.26742	Reactive groups: 0

Topological Properties
Globularity: 0.10704	Sterimol/B1: 2.34482	Sterimol/B2: 2.40784	Sterimol/B3: 5.66921
Sterimol/B4: 9.04533	Sterimol/L: 15.8639

Surface and Volume Properties
Accessible surface: 591.873	Positive charged surface: 378.083	Negative charged surface: 213.79	Volume: 338
Hydrophobic surface: 499.247	Hydrophilic surface: 92.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.