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CHEMBLOCK-ZINC04753481

MMsINC code: MMs00577169

Type: Tautomer
Formula: C₉H₁₈N₂

SMILES:

N=1CCCCCC=1NC(C)C

InChI:

InChI=1/C9H18N2/c1-8(2)11-9-6-4-3-5-7-10-9/h8H,3-7H2,1-2H3,(H,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8029 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 154.257 g/mol	logS: -1.14837	SlogP: 1.9569	Reactive groups: 0

Topological Properties
Globularity: 0.158366	Sterimol/B1: 2.83716	Sterimol/B2: 3.51015	Sterimol/B3: 3.87251
Sterimol/B4: 4.08389	Sterimol/L: 11.1733

Surface and Volume Properties
Accessible surface: 376.097	Positive charged surface: 296.587	Negative charged surface: 79.5099	Volume: 177.5
Hydrophobic surface: 312.909	Hydrophilic surface: 63.188

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:

MMs00577168
CHEMBLOCK-ZINC04753481