MMsINC Database Search


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MMsINC code: MMs00788910

Type: Ionized
Formula: C₁₅H₂₄N₃+

SMILES:

[NH+](Cc1nc2c(n1CC)cccc2)(CCCC)C

InChI:

InChI=1/C15H23N3/c1-4-6-11-17(3)12-15-16-13-9-7-8-10-14(13)18(15)5-2/h7-10H,4-6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4251 kcal/mol

Physical Properties
Molecular Weight: 246.378 g/mol	logS: -2.74888	SlogP: 2.4038	Reactive groups: 0

Topological Properties
Globularity: 0.0713374	Sterimol/B1: 2.34763	Sterimol/B2: 4.7156	Sterimol/B3: 4.79052
Sterimol/B4: 5.32139	Sterimol/L: 16.2696

Surface and Volume Properties
Accessible surface: 522.998	Positive charged surface: 389.527	Negative charged surface: 133.471	Volume: 276.875
Hydrophobic surface: 431.574	Hydrophilic surface: 91.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00788908
CHEMBRIDGE-ZINC04810344