MMsINC Database Search


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MMsINC code: MMs01859725

Type: Neutral
Formula: C₁₇H₂₂N₄

SMILES:

[nH]1c2c(ncnc2NCCCCCC)c2cc(ccc12)C

InChI:

InChI=1/C17H22N4/c1-3-4-5-6-9-18-17-16-15(19-11-20-17)13-10-12(2)7-8-14(13)21-16/h7-8,10-11,21H,3-6,9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0504 kcal/mol

Physical Properties
Molecular Weight: 282.391 g/mol	logS: -5.0494	SlogP: 4.41172	Reactive groups: 0

Topological Properties
Globularity: 0.00971973	Sterimol/B1: 2.3759	Sterimol/B2: 2.51256	Sterimol/B3: 3.54043
Sterimol/B4: 6.62784	Sterimol/L: 20.2442

Surface and Volume Properties
Accessible surface: 585.856	Positive charged surface: 422.425	Negative charged surface: 157.758	Volume: 297.875
Hydrophobic surface: 458.984	Hydrophilic surface: 126.872

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.