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NCID-ZINC02022249

MMsINC code: MMs02377654

Type: Tautomer
Formula: C₁₀H₁₉N

SMILES:

N(CC)(CC)C1CCCC=C1

InChI:

InChI=1/C10H19N/c1-3-11(4-2)10-8-6-5-7-9-10/h6,8,10H,3-5,7,9H2,1-2H3/t10-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3937 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.269 g/mol	logS: -1.39642	SlogP: 2.4369	Reactive groups: 0

Topological Properties
Globularity: 0.240523	Sterimol/B1: 2.54127	Sterimol/B2: 3.34857	Sterimol/B3: 4.28164
Sterimol/B4: 6.24354	Sterimol/L: 10.1964

Surface and Volume Properties
Accessible surface: 377.645	Positive charged surface: 286.848	Negative charged surface: 90.797	Volume: 182.125
Hydrophobic surface: 310.988	Hydrophilic surface: 66.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02377653
NCID-ZINC02022249