MMsINC Database Search


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MMsINC code: MMs03101531

Type: Ionized
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](C)C1CCN2c3c1cccc3CCc1c2cccc1

InChI:

InChI=1/C18H20N2/c1-19-16-11-12-20-17-8-3-2-5-13(17)9-10-14-6-4-7-15(16)18(14)20/h2-8,16,19H,9-12H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.179 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.42177	SlogP: 2.65674	Reactive groups: 0

Topological Properties
Globularity: 0.0827419	Sterimol/B1: 2.92296	Sterimol/B2: 3.38282	Sterimol/B3: 3.48848
Sterimol/B4: 6.52127	Sterimol/L: 14.5555

Surface and Volume Properties
Accessible surface: 489.069	Positive charged surface: 353.99	Negative charged surface: 135.079	Volume: 281.875
Hydrophobic surface: 437.482	Hydrophilic surface: 51.587

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

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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Parent related molecule:

MMs03101530
PUBCHEM-ZINC04212470