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PUBCHEM-ZINC06858815

MMsINC code: MMs03878328

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

n1ccccc1CNC(C)(C)C

InChI:

InChI=1/C10H16N2/c1-10(2,3)12-8-9-6-4-5-7-11-9/h4-7,12H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1524 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -1.00179	SlogP: 2.2361	Reactive groups: 0

Topological Properties
Globularity: 0.116665	Sterimol/B1: 2.24272	Sterimol/B2: 2.86393	Sterimol/B3: 4.06035
Sterimol/B4: 5.18397	Sterimol/L: 12.2354

Surface and Volume Properties
Accessible surface: 397.422	Positive charged surface: 273.945	Negative charged surface: 123.476	Volume: 186.375
Hydrophobic surface: 313.221	Hydrophilic surface: 84.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs03878329
PUBCHEM-ZINC06858815