MMsINC Database Search


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MMsINC code: MMs01002499

Type: Ionized
Formula: C₁₉H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C19H27N3O2/c1-14-15(2)21(3)18-6-5-16(13-17(14)18)19(23)20-7-4-8-22-9-11-24-12-10-22/h5-6,13H,4,7-12H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0708 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -2.55553	SlogP: 1.18934	Reactive groups: 0

Topological Properties
Globularity: 0.0568602	Sterimol/B1: 2.04183	Sterimol/B2: 4.50163	Sterimol/B3: 4.58697
Sterimol/B4: 7.10692	Sterimol/L: 19.7528

Surface and Volume Properties
Accessible surface: 631.44	Positive charged surface: 486.46	Negative charged surface: 139.614	Volume: 345.625
Hydrophobic surface: 542.096	Hydrophilic surface: 89.344

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

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Parent related molecule:

MMs01002498
CHEMDIV-ZINC06727358