MMsINC Database Search


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MMsINC code: MMs03212166

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

Oc1cc2CCc3c(N(c2cc1)CCC[NH+](C)C)cccc3

InChI:

InChI=1/C19H24N2O/c1-20(2)12-5-13-21-18-7-4-3-6-15(18)8-9-16-14-17(22)10-11-19(16)21/h3-4,6-7,10-11,14,22H,5,8-9,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4888 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.06837	SlogP: 2.16344	Reactive groups: 0

Topological Properties
Globularity: 0.182493	Sterimol/B1: 3.29347	Sterimol/B2: 5.01019	Sterimol/B3: 5.5185
Sterimol/B4: 6.38834	Sterimol/L: 14.3395

Surface and Volume Properties
Accessible surface: 564.966	Positive charged surface: 421.74	Negative charged surface: 143.225	Volume: 319.75
Hydrophobic surface: 457.55	Hydrophilic surface: 107.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03212165
PUBCHEM-ZINC05140429