MMsINC Database Search


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MMsINC code: MMs00526385

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

N(c1ccccc1N)C1CCCCC1

InChI:

InChI=1/C12H18N2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6796 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -2.37336	SlogP: 3.0134	Reactive groups: 0

Topological Properties
Globularity: 0.0899684	Sterimol/B1: 2.99268	Sterimol/B2: 3.18963	Sterimol/B3: 3.52661
Sterimol/B4: 5.3701	Sterimol/L: 12.5812

Surface and Volume Properties
Accessible surface: 420.012	Positive charged surface: 299.884	Negative charged surface: 120.128	Volume: 207.125
Hydrophobic surface: 357.965	Hydrophilic surface: 62.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: no related molecules available.