MMsINC Database Search


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MMsINC code: MMs02049725

Type: Neutral
Formula: C₁₈H₂₂N₆

SMILES:

n1c(NCc2ccccc2)c2c(nc1NC1CCCC1)n(nc2)C

InChI:

InChI=1/C18H22N6/c1-24-17-15(12-20-24)16(19-11-13-7-3-2-4-8-13)22-18(23-17)21-14-9-5-6-10-14/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H2,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4228 kcal/mol

Physical Properties
Molecular Weight: 322.416 g/mol	logS: -4.45871	SlogP: 3.9555	Reactive groups: 0

Topological Properties
Globularity: 0.0870992	Sterimol/B1: 2.45491	Sterimol/B2: 3.5382	Sterimol/B3: 3.78249
Sterimol/B4: 11.0085	Sterimol/L: 15.5911

Surface and Volume Properties
Accessible surface: 610.984	Positive charged surface: 452.789	Negative charged surface: 152.634	Volume: 325.5
Hydrophobic surface: 531.916	Hydrophilic surface: 79.068

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

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Ions/Tautomers related molecules: no related molecules available.