MMsINC Database Search


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MMsINC code: MMs01976059

Type: Ionized
Formula: C₁₉H₂₉N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](CCC)CCC)c(ccc2)CC

InChI:

InChI=1/C19H28N2O/c1-5-11-21(12-6-2)13-17-14(4)20-18-15(7-3)9-8-10-16(18)19(17)22/h8-10H,5-7,11-13H2,1-4H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4963 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -3.50557	SlogP: 3.28249	Reactive groups: 0

Topological Properties
Globularity: 0.111704	Sterimol/B1: 2.01275	Sterimol/B2: 2.48955	Sterimol/B3: 5.59112
Sterimol/B4: 8.40337	Sterimol/L: 14.955

Surface and Volume Properties
Accessible surface: 602.359	Positive charged surface: 431.476	Negative charged surface: 165.142	Volume: 336.125
Hydrophobic surface: 491.04	Hydrophilic surface: 111.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01976058
IFLAB-ZINC00149831