MMsINC Database Search


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MMsINC code: MMs00788908

Type: Neutral
Formula: C₁₅H₂₃N₃

SMILES:

n1c2c(n(CC)c1CN(CCCC)C)cccc2

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2088 kcal/mol

Physical Properties
Molecular Weight: 245.37 g/mol	logS: -2.77327	SlogP: 3.8209	Reactive groups: 0

Topological Properties
Globularity: 0.0820095	Sterimol/B1: 2.43596	Sterimol/B2: 4.39423	Sterimol/B3: 5.01091
Sterimol/B4: 5.61675	Sterimol/L: 15.9704

Surface and Volume Properties
Accessible surface: 522.376	Positive charged surface: 383.232	Negative charged surface: 139.144	Volume: 272.5
Hydrophobic surface: 454.936	Hydrophilic surface: 67.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00788910
CHEMBRIDGE-ZINC04810344