MMsINC Database Search


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MMsINC code: MMs02509707

Type: Ionized
Formula: C₁₉H₂₈NO+

SMILES:

Oc1cc2c(CC3CCCC4[NH+](CCC2(C)C34C)C)cc1

InChI:

InChI=1/C19H27NO/c1-18-9-10-20(3)17-6-4-5-14(19(17,18)2)11-13-7-8-15(21)12-16(13)18/h7-8,12,14,17,21H,4-6,9-11H2,1-3H3/p+1/t14-,17+,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8099 kcal/mol

Physical Properties
Molecular Weight: 286.439 g/mol	logS: -3.5912	SlogP: 2.29937	Reactive groups: 0

Topological Properties
Globularity: 0.408015	Sterimol/B1: 2.22659	Sterimol/B2: 4.84952	Sterimol/B3: 5.09583
Sterimol/B4: 6.78151	Sterimol/L: 12.2333

Surface and Volume Properties
Accessible surface: 487.517	Positive charged surface: 377.991	Negative charged surface: 109.526	Volume: 307.5
Hydrophobic surface: 383.872	Hydrophilic surface: 103.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02509706
NCID-ZINC05884735