MMsINC Database Search


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MMsINC code: MMs00058535

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH+]1(CC(CCC1)C)Cc1ccccc1

InChI:

InChI=1/C13H19N/c1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1617 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.18786	SlogP: 1.7678	Reactive groups: 0

Topological Properties
Globularity: 0.123538	Sterimol/B1: 2.57865	Sterimol/B2: 3.50096	Sterimol/B3: 3.53946
Sterimol/B4: 5.27123	Sterimol/L: 13.5433

Surface and Volume Properties
Accessible surface: 430.324	Positive charged surface: 319.202	Negative charged surface: 111.122	Volume: 221.125
Hydrophobic surface: 394.703	Hydrophilic surface: 35.621

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00058536
APOLLO-ZINC04288726