MMsINC Database Search


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MMsINC code: MMs02378972

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[NH+]1(CC(CC1)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H16N2/c1-15-7-6-10(9-15)12-8-14-13-5-3-2-4-11(12)13/h2-5,8,10,14H,6-7,9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7971 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -1.80848	SlogP: 1.1699	Reactive groups: 0

Topological Properties
Globularity: 0.0984407	Sterimol/B1: 2.55589	Sterimol/B2: 4.1669	Sterimol/B3: 4.33553
Sterimol/B4: 4.99364	Sterimol/L: 13.6996

Surface and Volume Properties
Accessible surface: 428.232	Positive charged surface: 320.333	Negative charged surface: 102.241	Volume: 218.5
Hydrophobic surface: 337.308	Hydrophilic surface: 90.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02378973
NCID-ZINC02038558