MMsINC Database Search


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MMsINC code: MMs02911707

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

n1c2c(n(CCC)c1CCCC)cccc2

InChI:

InChI=1/C14H20N2/c1-3-5-10-14-15-12-8-6-7-9-13(12)16(14)11-4-2/h6-9H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8472 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -3.45207	SlogP: 4.05527	Reactive groups: 0

Topological Properties
Globularity: 0.0891693	Sterimol/B1: 2.14116	Sterimol/B2: 3.75708	Sterimol/B3: 4.23493
Sterimol/B4: 6.66182	Sterimol/L: 13.9171

Surface and Volume Properties
Accessible surface: 471.266	Positive charged surface: 320.642	Negative charged surface: 150.624	Volume: 241.5
Hydrophobic surface: 400.867	Hydrophilic surface: 70.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.