MMsINC Database Search


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MMsINC code: MMs02701291

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2NCCC2CCCCC2)c2c1cccc2

InChI:

InChI=1/C18H22N4/c1-2-6-13(7-3-1)10-11-19-18-17-16(20-12-21-18)14-8-4-5-9-15(14)22-17/h4-5,8-9,12-13,22H,1-3,6-7,10-11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4642 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -5.50388	SlogP: 4.4934	Reactive groups: 0

Topological Properties
Globularity: 0.0236635	Sterimol/B1: 3.0098	Sterimol/B2: 3.18914	Sterimol/B3: 4.233
Sterimol/B4: 5.5978	Sterimol/L: 18.5417

Surface and Volume Properties
Accessible surface: 569.09	Positive charged surface: 408.214	Negative charged surface: 155.032	Volume: 299.5
Hydrophobic surface: 465.481	Hydrophilic surface: 103.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.