MMsINC Database Search


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MMsINC code: MMs02651754

Type: Neutral
Formula: C₁₉H₂₅N₃

SMILES:

n1ccccc1CN1CCN(CC1)CCCc1ccccc1

InChI:

InChI=1/C19H25N3/c1-2-7-18(8-3-1)9-6-12-21-13-15-22(16-14-21)17-19-10-4-5-11-20-19/h1-5,7-8,10-11H,6,9,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4461 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -2.22898	SlogP: 3.09837	Reactive groups: 0

Topological Properties
Globularity: 0.0555746	Sterimol/B1: 2.90353	Sterimol/B2: 3.17611	Sterimol/B3: 4.0945
Sterimol/B4: 6.87984	Sterimol/L: 17.3438

Surface and Volume Properties
Accessible surface: 598.936	Positive charged surface: 440.773	Negative charged surface: 158.163	Volume: 321
Hydrophobic surface: 583.373	Hydrophilic surface: 15.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02651755
PUBCHEM-ZINC00300390