MMsINC Database Search


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MMsINC code: MMs02343114

Type: Neutral
Formula: C₁₂H₂₃N₃+2

SMILES:

[NH+](CC(C[NH+](C)C)c1ncccc1)(C)C

InChI:

InChI=1/C12H21N3/c1-14(2)9-11(10-15(3)4)12-7-5-6-8-13-12/h5-8,11H,9-10H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6957 kcal/mol

Physical Properties
Molecular Weight: 209.337 g/mol	logS: 0.06375	SlogP: -1.5458	Reactive groups: 0

Topological Properties
Globularity: 0.165254	Sterimol/B1: 2.08889	Sterimol/B2: 4.63253	Sterimol/B3: 4.79593
Sterimol/B4: 6.10985	Sterimol/L: 12.0676

Surface and Volume Properties
Accessible surface: 460.847	Positive charged surface: 407.678	Negative charged surface: 53.1687	Volume: 240.625
Hydrophobic surface: 370.094	Hydrophilic surface: 90.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02343116
NCID-ZINC01717684