MMsINC Database Search


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MMsINC code: MMs03213146

Type: Ionized
Formula: C₁₉H₂₅N₂+

SMILES:

[NH+](CC(N1c2c(CCc3c1cccc3)cccc2)C)(C)C

InChI:

InChI=1/C19H24N2/c1-15(14-20(2)3)21-18-10-6-4-8-16(18)12-13-17-9-5-7-11-19(17)21/h4-11,15H,12-14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8997 kcal/mol

Physical Properties
Molecular Weight: 281.423 g/mol	logS: -3.55576	SlogP: 2.45624	Reactive groups: 0

Topological Properties
Globularity: 0.537204	Sterimol/B1: 2.15238	Sterimol/B2: 3.08693	Sterimol/B3: 7.04929
Sterimol/B4: 7.36166	Sterimol/L: 12.2118

Surface and Volume Properties
Accessible surface: 514.885	Positive charged surface: 372.084	Negative charged surface: 142.801	Volume: 310.75
Hydrophobic surface: 458.986	Hydrophilic surface: 55.899

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:

MMs03213145
PUBCHEM-ZINC05141515