MMsINC Database Search


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MMsINC code: MMs03171211

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

N12CC(NCc3ccccc3)C(CC1)CC2

InChI:

InChI=1/C14H20N2/c1-2-4-12(5-3-1)10-15-14-11-16-8-6-13(14)7-9-16/h1-5,13-15H,6-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.771 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -1.80082	SlogP: 2.1368	Reactive groups: 0

Topological Properties
Globularity: 0.121252	Sterimol/B1: 3.37936	Sterimol/B2: 3.55337	Sterimol/B3: 3.95663
Sterimol/B4: 4.214	Sterimol/L: 13.9265

Surface and Volume Properties
Accessible surface: 453.359	Positive charged surface: 337.955	Negative charged surface: 115.404	Volume: 233.5
Hydrophobic surface: 436.892	Hydrophilic surface: 16.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03171212
PUBCHEM-ZINC04786837