MMsINC Database Search


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MMsINC code: MMs02853159

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]CCCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H16N2/c13-8-4-3-5-10-9-14-12-7-2-1-6-11(10)12/h1-2,6-7,9,14H,3-5,8,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0308 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.78032	SlogP: 1.73247	Reactive groups: 0

Topological Properties
Globularity: 0.0538513	Sterimol/B1: 2.56241	Sterimol/B2: 3.05428	Sterimol/B3: 3.12765
Sterimol/B4: 6.73017	Sterimol/L: 13.8505

Surface and Volume Properties
Accessible surface: 438.027	Positive charged surface: 323.243	Negative charged surface: 110.352	Volume: 210
Hydrophobic surface: 310.52	Hydrophilic surface: 127.507

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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Parent related molecule:

MMs02853158
PUBCHEM-ZINC02017364