MMsINC Database Search


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MMsINC code: MMs03884371

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

n1ccccc1CNC(CC)C

InChI:

InChI=1/C10H16N2/c1-3-9(2)12-8-10-6-4-5-7-11-10/h4-7,9,12H,3,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7296 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -0.87635	SlogP: 2.2361	Reactive groups: 0

Topological Properties
Globularity: 0.0900495	Sterimol/B1: 2.08511	Sterimol/B2: 2.76057	Sterimol/B3: 3.60141
Sterimol/B4: 5.88997	Sterimol/L: 12.2336

Surface and Volume Properties
Accessible surface: 402.994	Positive charged surface: 291.638	Negative charged surface: 111.357	Volume: 188.5
Hydrophobic surface: 334.456	Hydrophilic surface: 68.538

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

MMs03884372
PUBCHEM-ZINC06870711