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ASINEX-ZINC01691012

MMsINC code: MMs00255769

Type: Tautomer
Formula: C₁₀H₁₅N

SMILES:

NCc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7124 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.237 g/mol	logS: -2.55416	SlogP: 2.5351	Reactive groups: 0

Topological Properties
Globularity: 0.124188	Sterimol/B1: 2.27662	Sterimol/B2: 3.43431	Sterimol/B3: 3.84363
Sterimol/B4: 4.84735	Sterimol/L: 11.8998

Surface and Volume Properties
Accessible surface: 377.371	Positive charged surface: 265.666	Negative charged surface: 111.705	Volume: 172.5
Hydrophobic surface: 261.342	Hydrophilic surface: 116.029

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:

MMs00255768
ASINEX-ZINC01691012