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NCID-ZINC05064691

MMsINC code: MMs02436190

Type: Tautomer
Formula: C₁₀H₁₉N

SMILES:

NC\C=C(\CCC=C(C)C)/C

InChI:

InChI=1/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8,11H2,1-3H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1373 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 153.269 g/mol	logS: -2.29279	SlogP: 2.6378	Reactive groups: 0

Topological Properties
Globularity: 0.108473	Sterimol/B1: 2.4189	Sterimol/B2: 3.54396	Sterimol/B3: 4.1328
Sterimol/B4: 4.96205	Sterimol/L: 11.9404

Surface and Volume Properties
Accessible surface: 408.673	Positive charged surface: 296.88	Negative charged surface: 111.793	Volume: 188.75
Hydrophobic surface: 310.996	Hydrophilic surface: 97.677

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:

MMs02436189
NCID-ZINC05064691