MMsINC Database Search


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MMsINC code: MMs02640785

Type: Neutral
Formula: C₁₄H₂₀N₂

SMILES:

N1(CCN(CC1)C)C\C=C\c1ccccc1

InChI:

InChI=1/C14H20N2/c1-15-10-12-16(13-11-15)9-5-8-14-6-3-2-4-7-14/h2-8H,9-13H2,1H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6641 kcal/mol

Physical Properties
Molecular Weight: 216.328 g/mol	logS: -1.80888	SlogP: 1.9472	Reactive groups: 0

Topological Properties
Globularity: 0.0512208	Sterimol/B1: 2.52556	Sterimol/B2: 3.06212	Sterimol/B3: 4.04925
Sterimol/B4: 5.1131	Sterimol/L: 15.5026

Surface and Volume Properties
Accessible surface: 474.611	Positive charged surface: 359.161	Negative charged surface: 115.449	Volume: 242.5
Hydrophobic surface: 454.78	Hydrophilic surface: 19.831

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02640786
PUBCHEM-ZINC00215994