MMsINC Database Search


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MMsINC code: MMs02006025

Type: Neutral
Formula: C₁₃H₁₉N₂+

SMILES:

[NH+]=1CCCC=1Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C13H18N2/c1-10(2)11-5-7-12(8-6-11)15-13-4-3-9-14-13/h5-8,10H,3-4,9H2,1-2H3,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5366 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -3.39424	SlogP: 1.4948	Reactive groups: 0

Topological Properties
Globularity: 0.0627719	Sterimol/B1: 2.14098	Sterimol/B2: 3.82581	Sterimol/B3: 4.42885
Sterimol/B4: 4.79893	Sterimol/L: 14.4957

Surface and Volume Properties
Accessible surface: 453.786	Positive charged surface: 348.044	Negative charged surface: 105.742	Volume: 227.5
Hydrophobic surface: 362.202	Hydrophilic surface: 91.584

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

MMs02006026
IFLAB-ZINC03866610