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NCID-ZINC01670067

MMsINC code: MMs02306168

Type: Tautomer
Formula: C₁₀H₁₅N

SMILES:

NC(C(C)c1ccccc1)C

InChI:

InChI=1/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4865 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -1.64025	SlogP: 2.1373	Reactive groups: 0

Topological Properties
Globularity: 0.228317	Sterimol/B1: 2.13961	Sterimol/B2: 3.44946	Sterimol/B3: 4.02108
Sterimol/B4: 5.77999	Sterimol/L: 11.0569

Surface and Volume Properties
Accessible surface: 362.524	Positive charged surface: 237.051	Negative charged surface: 125.473	Volume: 174.5
Hydrophobic surface: 276.784	Hydrophilic surface: 85.74

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

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Parent related molecule:

MMs02306167
NCID-ZINC01670067