MMsINC Database Search


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MMsINC code: MMs02823192

Type: Neutral
Formula: C₁₈H₃₂N₃O₂+

SMILES:

O(C(=O)N(C)C)c1cccnc1C[N+](CCCC)(CCCC)C

InChI:

InChI=1/C18H32N3O2/c1-6-8-13-21(5,14-9-7-2)15-16-17(11-10-12-19-16)23-18(22)20(3)4/h10-12H,6-9,13-15H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9769 kcal/mol

Physical Properties
Molecular Weight: 322.473 g/mol	logS: -2.19052	SlogP: 3.9552	Reactive groups: 0

Topological Properties
Globularity: 0.141478	Sterimol/B1: 2.71286	Sterimol/B2: 3.74428	Sterimol/B3: 4.78369
Sterimol/B4: 9.00301	Sterimol/L: 14.1721

Surface and Volume Properties
Accessible surface: 609.637	Positive charged surface: 491.42	Negative charged surface: 118.217	Volume: 347.75
Hydrophobic surface: 511.879	Hydrophilic surface: 97.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.