MMsINC Database Search


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MMsINC code: MMs00001611

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH2+]1CCCCC1c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0098 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.80298	SlogP: 2.18734	Reactive groups: 0

Topological Properties
Globularity: 0.115327	Sterimol/B1: 3.31239	Sterimol/B2: 3.61724	Sterimol/B3: 3.81067
Sterimol/B4: 5.42575	Sterimol/L: 13.1365

Surface and Volume Properties
Accessible surface: 431.405	Positive charged surface: 320.431	Negative charged surface: 110.974	Volume: 218.875
Hydrophobic surface: 398.76	Hydrophilic surface: 32.645

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

MMs00001612
ACDBLOCKS-ZINC03734667