MMsINC Database Search


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MMsINC code: MMs02168481

Type: Neutral
Formula: C₁₄H₂₆N₂

SMILES:

N1CCN(CC1)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C14H26N2/c1-13(2)11-4-5-14(13,3)12(10-11)16-8-6-15-7-9-16/h11-12,15H,4-10H2,1-3H3/t11-,12+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.588 kcal/mol

Physical Properties
Molecular Weight: 222.376 g/mol	logS: -2.20729	SlogP: 2.1064	Reactive groups: 0

Topological Properties
Globularity: 0.249544	Sterimol/B1: 3.4439	Sterimol/B2: 3.76119	Sterimol/B3: 4.13035
Sterimol/B4: 4.69815	Sterimol/L: 11.9592

Surface and Volume Properties
Accessible surface: 428.353	Positive charged surface: 347.486	Negative charged surface: 80.8668	Volume: 246
Hydrophobic surface: 353.482	Hydrophilic surface: 74.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02168482
MAYBRIDGE-ZINC04336198