MMsINC Database Search


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MMsINC code: MMs03026079

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

N(CCC=1c2c(N(c3c(C=1)cccc3)C)cccc2)(C)C

InChI:

InChI=1/C19H22N2/c1-20(2)13-12-15-14-16-8-4-6-10-18(16)21(3)19-11-7-5-9-17(15)19/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.916 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -3.52733	SlogP: 4.2602	Reactive groups: 0

Topological Properties
Globularity: 0.172474	Sterimol/B1: 2.17746	Sterimol/B2: 4.70254	Sterimol/B3: 5.73513
Sterimol/B4: 6.30186	Sterimol/L: 14.4738

Surface and Volume Properties
Accessible surface: 533.021	Positive charged surface: 387.365	Negative charged surface: 145.656	Volume: 299.125
Hydrophobic surface: 529.58	Hydrophilic surface: 3.4409999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs03026080
PUBCHEM-ZINC03627190