MMsINC Database Search


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MMsINC code: MMs02932413

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

N(NC(CCCCC)=C)c1ccccc1

InChI:

InChI=1/C13H20N2/c1-3-4-6-9-12(2)14-15-13-10-7-5-8-11-13/h5,7-8,10-11,14-15H,2-4,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0884 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -3.01363	SlogP: 3.6971	Reactive groups: 1

Topological Properties
Globularity: 0.0385267	Sterimol/B1: 2.81765	Sterimol/B2: 3.25031	Sterimol/B3: 3.54431
Sterimol/B4: 6.16936	Sterimol/L: 15.8107

Surface and Volume Properties
Accessible surface: 489.455	Positive charged surface: 309.697	Negative charged surface: 179.759	Volume: 234.75
Hydrophobic surface: 415.463	Hydrophilic surface: 73.992

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.