MMsINC Database Search


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MMsINC code: MMs03211147

Type: Neutral
Formula: C₁₂H₁₈N₃+

SMILES:

[N+](#N)c1ccc(N(CCC)CCC)cc1

InChI:

InChI=1/C12H18N3/c1-3-9-15(10-4-2)12-7-5-11(14-13)6-8-12/h5-8H,3-4,9-10H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9421 kcal/mol

Physical Properties
Molecular Weight: 204.297 g/mol	logS: -2.41087	SlogP: 3.79758	Reactive groups: 0

Topological Properties
Globularity: 0.0959562	Sterimol/B1: 2.17223	Sterimol/B2: 2.76493	Sterimol/B3: 3.07815
Sterimol/B4: 8.88645	Sterimol/L: 12.6881

Surface and Volume Properties
Accessible surface: 453.384	Positive charged surface: 276.807	Negative charged surface: 176.578	Volume: 225.125
Hydrophobic surface: 330.984	Hydrophilic surface: 122.4

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

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Ions/Tautomers related molecules: no related molecules available.