MMsINC Database Search


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MMsINC code: MMs03523947

Type: Ionized
Formula: C₁₃H₂₀N+

SMILES:

[NH+]1(CCCCC1c1ccc(cc1)C)C

InChI:

InChI=1/C13H19N/c1-11-6-8-12(9-7-11)13-5-3-4-10-14(13)2/h6-9,13H,3-5,10H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8851 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.46001	SlogP: 1.83022	Reactive groups: 0

Topological Properties
Globularity: 0.133014	Sterimol/B1: 3.33495	Sterimol/B2: 3.84388	Sterimol/B3: 4.05774
Sterimol/B4: 4.61158	Sterimol/L: 13.1585

Surface and Volume Properties
Accessible surface: 429.362	Positive charged surface: 330.27	Negative charged surface: 99.092	Volume: 221
Hydrophobic surface: 397.37	Hydrophilic surface: 31.992

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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Parent related molecule:

MMs03523946
PUBCHEM-ZINC06071109