MMsINC Database Search


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MMsINC code: MMs00900229

Type: Neutral
Formula: C₂₂H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1NCCC)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C22H22N4/c1-3-12-23-21-20-19(17-9-5-4-6-10-17)14-26(22(20)25-15-24-21)18-11-7-8-16(2)13-18/h4-11,13-15H,3,12H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9169 kcal/mol

Physical Properties
Molecular Weight: 342.446 g/mol	logS: -7.06957	SlogP: 5.21782	Reactive groups: 0

Topological Properties
Globularity: 0.0562289	Sterimol/B1: 3.55117	Sterimol/B2: 3.69669	Sterimol/B3: 4.03777
Sterimol/B4: 7.95371	Sterimol/L: 17.6131

Surface and Volume Properties
Accessible surface: 631.465	Positive charged surface: 411.482	Negative charged surface: 214.292	Volume: 353.375
Hydrophobic surface: 539.266	Hydrophilic surface: 92.199

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.