MMsINC Database Search


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MMsINC code: MMs02309765

Type: Tautomer
Formula: C₁₃H₂₅N

SMILES:

NC1CCCCC1CC1CCCCC1

InChI:

InChI=1/C13H25N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h11-13H,1-10,14H2/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7001 kcal/mol

Physical Properties
Molecular Weight: 195.35 g/mol	logS: -3.94409	SlogP: 3.4743	Reactive groups: 0

Topological Properties
Globularity: 0.149513	Sterimol/B1: 3.3299	Sterimol/B2: 4.18396	Sterimol/B3: 4.33168
Sterimol/B4: 4.51819	Sterimol/L: 12.6213

Surface and Volume Properties
Accessible surface: 431.138	Positive charged surface: 355.846	Negative charged surface: 75.292	Volume: 227.125
Hydrophobic surface: 380.036	Hydrophilic surface: 51.102

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

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:

MMs02309764
NCID-ZINC01674028