MMsINC Database Search


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MMsINC code: MMs02237522

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

N(C(NC(C)C)=C(C)C)c1ccccc1

InChI:

InChI=1/C13H20N2/c1-10(2)13(14-11(3)4)15-12-8-6-5-7-9-12/h5-9,11,14-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1677 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -2.25434	SlogP: 3.3479	Reactive groups: 0

Topological Properties
Globularity: 0.279972	Sterimol/B1: 2.41622	Sterimol/B2: 2.99096	Sterimol/B3: 5.2254
Sterimol/B4: 6.68859	Sterimol/L: 11.3908

Surface and Volume Properties
Accessible surface: 461.993	Positive charged surface: 300.922	Negative charged surface: 161.072	Volume: 231.375
Hydrophobic surface: 403.277	Hydrophilic surface: 58.716

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.