MMsINC Database Search


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MMsINC code: MMs03469207

Type: Neutral
Formula: C₁₃H₂₁N

SMILES:

N(C(CC)c1ccccc1)CCCC

InChI:

InChI=1/C13H21N/c1-3-5-11-14-13(4-2)12-9-7-6-8-10-12/h6-10,13-14H,3-5,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2238 kcal/mol

Physical Properties
Molecular Weight: 191.318 g/mol	logS: -2.69856	SlogP: 3.6229	Reactive groups: 0

Topological Properties
Globularity: 0.136547	Sterimol/B1: 3.50459	Sterimol/B2: 3.75151	Sterimol/B3: 4.03488
Sterimol/B4: 6.74813	Sterimol/L: 12.4951

Surface and Volume Properties
Accessible surface: 462.503	Positive charged surface: 326.934	Negative charged surface: 135.568	Volume: 228
Hydrophobic surface: 412.757	Hydrophilic surface: 49.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

MMs03469208
PUBCHEM-ZINC05973602