MMsINC Database Search


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MMsINC code: MMs00818434

Type: Neutral
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+]1(CCN(CC1)c1cc(ccc1C)C)CCc1ccccc1

InChI:

InChI=1/C20H26N2/c1-17-8-9-18(2)20(16-17)22-14-12-21(13-15-22)11-10-19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.78 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.79839	SlogP: 2.25101	Reactive groups: 0

Topological Properties
Globularity: 0.0595463	Sterimol/B1: 2.38429	Sterimol/B2: 3.44008	Sterimol/B3: 4.05509
Sterimol/B4: 6.78814	Sterimol/L: 18.7879

Surface and Volume Properties
Accessible surface: 595.503	Positive charged surface: 414.463	Negative charged surface: 181.04	Volume: 335.25
Hydrophobic surface: 562.901	Hydrophilic surface: 32.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs00818435
CHEMBRIDGE-ZINC04981114