MMsINC Database Search


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MMsINC code: MMs00854181

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1NCC(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H22N4/c1-16(2)13-23-21-20-19(17-9-5-3-6-10-17)14-26(22(20)25-15-24-21)18-11-7-4-8-12-18/h3-12,14-16H,13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0909 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -6.79742	SlogP: 5.1554	Reactive groups: 0

Topological Properties
Globularity: 0.0570748	Sterimol/B1: 2.87546	Sterimol/B2: 3.71797	Sterimol/B3: 3.79882
Sterimol/B4: 8.21186	Sterimol/L: 17.3154

Surface and Volume Properties
Accessible surface: 610.408	Positive charged surface: 396.618	Negative charged surface: 209.785	Volume: 351.75
Hydrophobic surface: 506.896	Hydrophilic surface: 103.512

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.