MMsINC Database Search


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MMsINC code: MMs00001061

Type: Tautomer
Formula: C₁₃H₂₀N+

SMILES:

[NH2+]1CCCCC1Cc1ccc(cc1)C

InChI:

InChI=1/C13H19N/c1-11-5-7-12(8-6-11)10-13-4-2-3-9-14-13/h5-8,13-14H,2-4,9-10H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8788 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.39053	SlogP: 1.65339	Reactive groups: 0

Topological Properties
Globularity: 0.118232	Sterimol/B1: 3.20799	Sterimol/B2: 3.53072	Sterimol/B3: 4.24959
Sterimol/B4: 4.60842	Sterimol/L: 13.6206

Surface and Volume Properties
Accessible surface: 431.963	Positive charged surface: 327.89	Negative charged surface: 104.073	Volume: 219.75
Hydrophobic surface: 404.669	Hydrophilic surface: 27.294

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

search links for this molecule:

Parent related molecule:

MMs00001060
ACDBLOCKS-ZINC02582637