MMsINC Database Search


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MMsINC code: MMs02640728

Type: Neutral
Formula: C₁₅H₂₂N₂

SMILES:

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

InChI:

InChI=1/C15H22N2/c1-2-16-11-13-17(14-12-16)10-6-9-15-7-4-3-5-8-15/h3-9H,2,10-14H2,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6086 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -2.13609	SlogP: 2.3373	Reactive groups: 0

Topological Properties
Globularity: 0.0454883	Sterimol/B1: 2.7378	Sterimol/B2: 3.27386	Sterimol/B3: 3.37675
Sterimol/B4: 6.03243	Sterimol/L: 16.0736

Surface and Volume Properties
Accessible surface: 503.445	Positive charged surface: 366.311	Negative charged surface: 137.133	Volume: 259.5
Hydrophobic surface: 462.712	Hydrophilic surface: 40.733

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

MMs02640729
PUBCHEM-ZINC00215855