MMsINC Database Search


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MMsINC code: MMs02840690

Type: Neutral
Formula: C₁₈H₂₈N₂+2

SMILES:

[N+](CCC[n+]1cc2c(cccc2)cc1)(CC)(CC)CC

InChI:

InChI=1/C18H28N2/c1-4-20(5-2,6-3)15-9-13-19-14-12-17-10-7-8-11-18(17)16-19/h7-8,10-12,14,16H,4-6,9,13,15H2,1-3H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.073 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.82515	SlogP: 3.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0680063	Sterimol/B1: 2.39939	Sterimol/B2: 3.42682	Sterimol/B3: 3.55484
Sterimol/B4: 7.18957	Sterimol/L: 16.6135

Surface and Volume Properties
Accessible surface: 538.324	Positive charged surface: 378.908	Negative charged surface: 148.343	Volume: 307
Hydrophobic surface: 429.432	Hydrophilic surface: 108.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.