MMsINC Database Search


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MMsINC code: MMs00599755

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

[nH]1c/2c(CCC\C\2=N\N)c2cc(ccc12)C1CCCCC1

InChI:

InChI=1/C18H23N3/c19-21-17-8-4-7-14-15-11-13(12-5-2-1-3-6-12)9-10-16(15)20-18(14)17/h9-12,20H,1-8,19H2/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5514 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -5.52884	SlogP: 4.21467	Reactive groups: 0

Topological Properties
Globularity: 0.0485796	Sterimol/B1: 3.16227	Sterimol/B2: 3.62739	Sterimol/B3: 3.6403
Sterimol/B4: 6.10203	Sterimol/L: 17.0291

Surface and Volume Properties
Accessible surface: 531.218	Positive charged surface: 386.998	Negative charged surface: 138.408	Volume: 293.625
Hydrophobic surface: 416.524	Hydrophilic surface: 114.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.