MMsINC Database Search


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MMsINC code: MMs02629158

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[n+]1(ccc(cc1)-c1c2c([nH]c1)cccc2)CCC

InChI:

InChI=1/C16H16N2/c1-2-9-18-10-7-13(8-11-18)15-12-17-16-6-4-3-5-14(15)16/h3-8,10-12H,2,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3741 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.24162	SlogP: 3.7988	Reactive groups: 0

Topological Properties
Globularity: 0.0362301	Sterimol/B1: 2.65438	Sterimol/B2: 3.50034	Sterimol/B3: 4.30079
Sterimol/B4: 4.65259	Sterimol/L: 16.0166

Surface and Volume Properties
Accessible surface: 490.164	Positive charged surface: 328.295	Negative charged surface: 156.872	Volume: 254.375
Hydrophobic surface: 385.78	Hydrophilic surface: 104.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.