MMsINC Database Search


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MMsINC code: MMs02846645

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O(C)c1c2c3c(n(c2ccc1)CCC[NH+](C)C)cccc3

InChI:

InChI=1/C18H22N2O/c1-19(2)12-7-13-20-15-9-5-4-8-14(15)18-16(20)10-6-11-17(18)21-3/h4-6,8-11H,7,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0738 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.54112	SlogP: 2.6041	Reactive groups: 0

Topological Properties
Globularity: 0.0648689	Sterimol/B1: 2.30111	Sterimol/B2: 3.95291	Sterimol/B3: 4.82255
Sterimol/B4: 7.83603	Sterimol/L: 16.0465

Surface and Volume Properties
Accessible surface: 559.265	Positive charged surface: 424.162	Negative charged surface: 123.999	Volume: 306.75
Hydrophobic surface: 499.547	Hydrophilic surface: 59.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02846644
PUBCHEM-ZINC02006654