MMsINC Database Search


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MMsINC code: MMs03216095

Type: Neutral
Formula: C₁₄H₁₅N₂+

SMILES:

[n+]1(c2n(c3c(c2c(cc1)C)cccc3)C)C

InChI:

InChI=1/C14H15N2/c1-10-8-9-15(2)14-13(10)11-6-4-5-7-12(11)16(14)3/h4-9H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.634 kcal/mol

Physical Properties
Molecular Weight: 211.288 g/mol	logS: -4.21049	SlogP: 3.18282	Reactive groups: 0

Topological Properties
Globularity: 0.025768	Sterimol/B1: 2.28244	Sterimol/B2: 2.50001	Sterimol/B3: 2.51344
Sterimol/B4: 8.2881	Sterimol/L: 11.7037

Surface and Volume Properties
Accessible surface: 418.702	Positive charged surface: 288.77	Negative charged surface: 118.585	Volume: 221.375
Hydrophobic surface: 381.346	Hydrophilic surface: 37.356

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.