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NCID-ZINC01730877

MMsINC code: MMs02353750

Type: Tautomer
Formula: C₁₄H₃₁N

SMILES:

NCCC(CCCC)(CCCC)CCC

InChI:

InChI=1/C14H31N/c1-4-7-10-14(9-6-3,12-13-15)11-8-5-2/h4-13,15H2,1-3H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9967 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 213.409 g/mol	logS: -5.4783	SlogP: 4.5021	Reactive groups: 0

Topological Properties
Globularity: 0.127754	Sterimol/B1: 3.03772	Sterimol/B2: 3.07407	Sterimol/B3: 5.74774
Sterimol/B4: 6.20626	Sterimol/L: 14.7418

Surface and Volume Properties
Accessible surface: 504.948	Positive charged surface: 386.625	Negative charged surface: 118.323	Volume: 267.25
Hydrophobic surface: 366.897	Hydrophilic surface: 138.051

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

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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Parent related molecule:

MMs02353749
NCID-ZINC01730877