MMsINC Database Search


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MMsINC code: MMs02822748

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

[nH]1c2c(nc1C(CCC)CCC)cccc2

InChI:

InChI=1/C14H20N2/c1-3-7-11(8-4-2)14-15-12-9-5-6-10-13(12)16-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6774 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -4.26129	SlogP: 4.2467	Reactive groups: 0

Topological Properties
Globularity: 0.14433	Sterimol/B1: 2.39296	Sterimol/B2: 3.21266	Sterimol/B3: 4.08386
Sterimol/B4: 9.79704	Sterimol/L: 11.9276

Surface and Volume Properties
Accessible surface: 477.992	Positive charged surface: 327.398	Negative charged surface: 150.594	Volume: 238.5
Hydrophobic surface: 403.676	Hydrophilic surface: 74.316

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.