MMsINC Database Search


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MMsINC code: MMs02255238

Type: Ionized
Formula: C₁₂H₂₀N₃+

SMILES:

[NH+]1(CCCCC1)CCNc1ncccc1

InChI:

InChI=1/C12H19N3/c1-4-9-15(10-5-1)11-8-14-12-6-2-3-7-13-12/h2-3,6-7H,1,4-5,8-11H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8855 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -0.86211	SlogP: 0.5623	Reactive groups: 0

Topological Properties
Globularity: 0.0417925	Sterimol/B1: 2.50197	Sterimol/B2: 2.88055	Sterimol/B3: 3.68157
Sterimol/B4: 4.89149	Sterimol/L: 15.3228

Surface and Volume Properties
Accessible surface: 457.011	Positive charged surface: 368.572	Negative charged surface: 88.4387	Volume: 228.875
Hydrophobic surface: 391.445	Hydrophilic surface: 65.566

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02255236
NCID-ZINC01602369