MMsINC Database Search


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MMsINC code: MMs02637070

Type: Neutral
Formula: C₁₉H₃₂N₂

SMILES:

N(CCN(CC)CC)(C)C1CCC(CC1)c1ccccc1

InChI:

InChI=1/C19H32N2/c1-4-21(5-2)16-15-20(3)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-10,18-19H,4-5,11-16H2,1-3H3/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1229 kcal/mol

Physical Properties
Molecular Weight: 288.479 g/mol	logS: -3.01404	SlogP: 3.9864	Reactive groups: 0

Topological Properties
Globularity: 0.16324	Sterimol/B1: 2.22187	Sterimol/B2: 4.87855	Sterimol/B3: 4.90744
Sterimol/B4: 6.25751	Sterimol/L: 15.3977

Surface and Volume Properties
Accessible surface: 580.807	Positive charged surface: 429.095	Negative charged surface: 151.712	Volume: 332.875
Hydrophobic surface: 535.845	Hydrophilic surface: 44.962

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

MMs02637071
PUBCHEM-ZINC00181975